UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3872620
3872620

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4aR,5R,6S,6aS,10S,10aR,10bR)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3S,4aR,5R,6S,6aS,10S,10aR,10bR…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 4.52 -9 3 7 0 113 410.507 3 ↓

Analogs

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Popular Name: [(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-5-(2-ethoxyacetyl)oxy-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1- [(3R,4aR,5S,6S,6aR,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 8.38 -14.06 2 11 0 141 595.73 11 ↓
Mid Mid (pH 6-8) 2.19 10.66 -52.83 3 11 1 142 596.738 11 ↓

Analogs

42965050
42965050
42965052
42965052
42965054
42965054
42965056
42965056

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.72 -7.43 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.15 -40.19 4 9 1 127 510.648 5 ↓

Analogs

42965050
42965050
42965052
42965052
42965054
42965054
42965056
42965056

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.7 -7.49 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.14 -39.33 4 9 1 127 510.648 5 ↓

Analogs

42965050
42965050
42965052
42965052
42965054
42965054
42965056
42965056

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.54 -8.92 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.18 -40.98 4 9 1 127 510.648 5 ↓

Analogs

42965050
42965050
42965052
42965052
42965054
42965054
42965056
42965056

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.55 -8.6 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.03 -41.07 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 6.17 -37.94 5 8 1 130 482.638 6 ↓
Mid Mid (pH 6-8) 2.47 4.94 -6.86 4 8 0 125 481.63 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.96 -42.19 5 8 1 130 482.638 6 ↓
Mid Mid (pH 6-8) 2.47 4.72 -9.39 4 8 0 125 481.63 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.67 -42 5 8 1 130 482.638 6 ↓
Mid Mid (pH 6-8) 2.47 4.46 -7.28 4 8 0 125 481.63 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.75 -42.73 5 8 1 130 482.638 6 ↓
Mid Mid (pH 6-8) 2.47 4.55 -8.3 4 8 0 125 481.63 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.55 -37.2 4 8 1 118 522.703 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.64 -36.18 4 8 1 118 522.703 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.68 -36.39 4 8 1 118 522.703 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aR,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.58 -41.7 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 7.43 -6.08 3 8 0 117 507.668 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aR,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.27 -42.83 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 7.12 -7.53 3 8 0 117 507.668 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aR,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 8.5 -46.42 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 6.34 -7.92 3 8 0 117 507.668 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aR,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 8.86 -44.05 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 6.71 -7.92 3 8 0 117 507.668 5 ↓

Analogs

42967309
42967309
42967311
42967311
42967313
42967313
42967315
42967315

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 4.75 -11.6 3 9 0 126 523.667 7 ↓
Mid Mid (pH 6-8) 1.61 7.02 -45.49 4 9 1 127 524.675 7 ↓

Analogs

42967309
42967309
42967311
42967311
42967313
42967313
42967315
42967315

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 4.49 -9.46 3 9 0 126 523.667 7 ↓
Mid Mid (pH 6-8) 1.61 6.75 -44.72 4 9 1 127 524.675 7 ↓

Analogs

42967309
42967309
42967311
42967311
42967313
42967313
42967315
42967315

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 4.58 -10.65 3 9 0 126 523.667 7 ↓
Mid Mid (pH 6-8) 1.61 6.84 -45.61 4 9 1 127 524.675 7 ↓

Analogs

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Popular Name: LS-92359 LS-92359

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 4.59 -6.94 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 7 -40.08 4 9 1 127 510.648 5 ↓

Analogs

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Popular Name: LS-92359 LS-92359

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 4.52 -6.84 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 7.05 -39.6 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-92359 LS-92359

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 4.43 -8.17 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.99 -40.81 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-92359 LS-92359

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 4.35 -8.14 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.83 -40.19 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 9.4 -37.97 4 8 1 118 522.703 6 ↓
Mid Mid (pH 6-8) 3.44 7.19 -6.71 3 8 0 117 521.695 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 9.15 -42.14 4 8 1 118 522.703 6 ↓
Mid Mid (pH 6-8) 3.44 6.74 -9.12 3 8 0 117 521.695 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 8.94 -42.16 4 8 1 118 522.703 6 ↓
Mid Mid (pH 6-8) 3.44 6.72 -7.21 3 8 0 117 521.695 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 9.03 -43.12 4 8 1 118 522.703 6 ↓
Mid Mid (pH 6-8) 3.44 6.82 -8.24 3 8 0 117 521.695 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.86 -38.48 4 9 1 121 509.664 5 ↓
Mid Mid (pH 6-8) 1.42 3.48 -7.5 3 9 0 120 508.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.65 -41.23 4 9 1 121 509.664 5 ↓
Mid Mid (pH 6-8) 1.42 3.26 -10.25 3 9 0 120 508.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.4 -40.72 4 9 1 121 509.664 5 ↓
Mid Mid (pH 6-8) 1.42 3.02 -8.16 3 9 0 120 508.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.49 -41.61 4 9 1 121 509.664 5 ↓
Mid Mid (pH 6-8) 1.42 3.11 -9.19 3 9 0 120 508.656 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7.22 -38.06 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.85 -8.13 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 7.11 -40.07 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7 -41 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.63 -11.02 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 6.88 -43.93 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 6.74 -40.06 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.36 -8.79 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 6.62 -43.13 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K03015355-003-01-5 BRD-K03015355-003-01-5

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 6.82 -40.85 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.45 -9.98 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 6.71 -43.94 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.95 -10.68 3 9 0 126 509.64 6 ↓
Mid Mid (pH 6-8) 1.34 6.22 -46.71 4 9 1 127 510.648 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.69 -8.66 3 9 0 126 509.64 6 ↓
Mid Mid (pH 6-8) 1.34 5.96 -45.82 4 9 1 127 510.648 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.77 -9.69 3 9 0 126 509.64 6 ↓
Mid Mid (pH 6-8) 1.34 6.05 -46.94 4 9 1 127 510.648 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.56 4.43 -47.81 5 9 1 138 510.648 5 ↓
Hi High (pH 8-9.5) 0.56 2.3 -11.1 4 9 0 137 509.64 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.56 4.36 -50.15 5 9 1 138 510.648 5 ↓
Hi High (pH 8-9.5) 0.56 2.21 -10.99 4 9 0 137 509.64 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.56 4.63 -45.67 5 9 1 138 510.648 5 ↓
Hi High (pH 8-9.5) 0.56 2.48 -9.2 4 9 0 137 509.64 5 ↓

Analogs

33882641
33882641

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 3.4 -10.7 3 9 0 126 495.613 5 ↓
Lo Low (pH 4.5-6) 1.38 5.58 -44.97 4 9 1 127 496.621 5 ↓

Analogs

33882641
33882641

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 3.16 -8.67 3 9 0 126 495.613 5 ↓
Lo Low (pH 4.5-6) 1.38 5.35 -44.76 4 9 1 127 496.621 5 ↓

Analogs

39953584
39953584

Draw Identity 99% 90% 80% 70%

Popular Name: Adehl Adehl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 9.84 -50.52 3 9 1 124 510.648 8 ↓
Hi High (pH 8-9.5) 2.20 7.37 -11.69 2 9 0 123 509.64 8 ↓

Analogs

38600368
38600368
38600370
38600370
38600371
38600371
34610456
34610456
34610458
34610458

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 5.43 -8.46 3 8 0 123 440.533 5 ↓

Analogs

38600370
38600370
38600371
38600371
34610456
34610456
34610458
34610458
34610459
34610459

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 5.28 -8.58 3 8 0 123 440.533 5 ↓

Analogs

38600371
38600371
34610456
34610456
34610458
34610458
34610459
34610459
34610460
34610460

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 5.03 -7.93 3 8 0 123 440.533 5 ↓

Analogs

34610456
34610456
34610458
34610458
34610459
34610459
34610460
34610460
34610461
34610461

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 5.1 -7.43 3 8 0 123 440.533 5 ↓

Parameters Provided:

ring.id = 94280
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 94280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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