UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1575808
1575808
4213684
4213684
5706462
5706462
6031372
6031372
6037976
6037976

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Popular Name: Lomevactone (INN) Lomevactone (INN)

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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) 4.84 2.53 -8.77 0 2 0 26 300.785 2 ↓

Analogs

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Popular Name: dimethyl-[(Z)-5-oxo-3,5-diphenyl-pent-3-enyl]BLAHone dimethyl-[(Z)-5-oxo-3,5-diphenyl…

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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) 6.49 14.92 -17.04 0 6 0 71 502.607 6 ↓

Analogs

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Popular Name: octyl octyl

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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) 6.26 16.6 -15.45 0 8 0 109 530.658 12 ↓

Analogs

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Popular Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(2S,3R,4S,5S,6R)-3,4,5-trihydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other Other 4090 0.19 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 4090 0.19 ADME/T ≤ 10μM

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) 1.39 0.51 -17.67 5 12 0 189 566.6 8 ↓

Analogs

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Popular Name: [(2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-oc [(2S,4aR,6aS,7R,9S,10aS,10bR)-9-…

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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) 4.60 15.71 -18.84 0 8 0 109 522.594 8 ↓

Analogs

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Popular Name: (4aR,4bR,6aR,7R,8R,10aR,10bS,12aS)-7,8-dihydroxy-10a,12a-dimethyl-2-oxo-4,4a,4b,5,6,6a,8,9,10,10b,11 (4aR,4bR,6aR,7R,8R,10aR,10bS,12a…

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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) 2.57 3.91 -11.48 2 5 0 91 347.455 0 ↓

Analogs

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Popular Name: (4aR,4bR,6aR,7S,8R,10aR,10bS,12aS)-7,8-dihydroxy-10a,12a-dimethyl-2-oxo-4,4a,4b,5,6,6a,8,9,10,10b,11 (4aR,4bR,6aR,7S,8R,10aR,10bS,12a…

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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) 2.57 4.4 -13.14 2 5 0 91 347.455 0 ↓

Analogs

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Popular Name: (4aR,4bS,6aR,7R,8R,10aR,10bS,12aS)-7,8-dihydroxy-10a,12a-dimethyl-2-oxo-4,4a,4b,5,6,6a,8,9,10,10b,11 (4aR,4bS,6aR,7R,8R,10aR,10bS,12a…

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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) 2.57 4.77 -11 2 5 0 91 347.455 0 ↓

Analogs

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Popular Name: (4aR,4bS,6aR,7S,8R,10aR,10bS,12aS)-7,8-dihydroxy-10a,12a-dimethyl-2-oxo-4,4a,4b,5,6,6a,8,9,10,10b,11 (4aR,4bS,6aR,7S,8R,10aR,10bS,12a…

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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) 2.57 4.18 -13.79 2 5 0 91 347.455 0 ↓

Analogs

8221334
8221334

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Popular Name: pentahydroxy(trimethyl)BLAHdione pentahydroxy(trimethyl)BLAHdione

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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) -0.96 -2.71 -13.59 5 9 0 154 410.419 0 ↓

Analogs

8221334
8221334

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Popular Name: pentahydroxy(trimethyl)BLAHdione pentahydroxy(trimethyl)BLAHdione

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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) -0.96 -2.61 -13.63 5 9 0 154 410.419 0 ↓

Analogs

8221334
8221334

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Popular Name: pentahydroxy(trimethyl)BLAHdione pentahydroxy(trimethyl)BLAHdione

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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) -0.96 -2.7 -14.1 5 9 0 154 410.419 0 ↓

Analogs

8221334
8221334

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Popular Name: pentahydroxy(trimethyl)BLAHdione pentahydroxy(trimethyl)BLAHdione

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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) -0.96 -1.89 -13.91 5 9 0 154 410.419 0 ↓

Analogs

38605970
38605970

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Popular Name: hydroxy(dimethyl)BLAHone hydroxy(dimethyl)BLAHone

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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) 3.82 7.01 -6.85 1 3 0 47 318.457 0 ↓

Analogs

38605970
38605970

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Popular Name: hydroxy(dimethyl)BLAHone hydroxy(dimethyl)BLAHone

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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) 3.82 7.24 -7.43 1 3 0 47 318.457 0 ↓

Analogs

34422615
34422615

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Popular Name: [(2S,3R,5R)-2-(hydroxymethyl)-6-oxo-5-tetradecyl-tetrahydropyran-3-yl] [(2S,3R,5R)-2-(hydroxymethyl)-6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-2-E Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic Eukaryotes 1900 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_BOVIN P04409 Protein Kinase C Alpha, Bovin 1900 0.30 Binding ≤ 10μM

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) 7.09 12.29 -11.54 1 5 0 73 384.557 16 ↓

Analogs

34422615
34422615

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Popular Name: [(2S,3R,5S)-2-(hydroxymethyl)-6-oxo-5-tetradecyl-tetrahydropyran-3-yl] [(2S,3R,5S)-2-(hydroxymethyl)-6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-2-E Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic Eukaryotes 1900 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_BOVIN P04409 Protein Kinase C Alpha, Bovin 1900 0.30 Binding ≤ 10μM

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) 7.09 12.27 -10.98 1 5 0 73 384.557 16 ↓

Analogs

36533053
36533053
4280687
4280687

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Popular Name: chloro(dimethyl)BLAHone chloro(dimethyl)BLAHone

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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) 1.31 3.36 -7.87 0 5 0 54 248.662 0 ↓

Analogs

36533051
36533051
4280687
4280687

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Popular Name: chloro(dimethyl)BLAHone chloro(dimethyl)BLAHone

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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) 1.31 3.38 -7.83 0 5 0 54 248.662 0 ↓

Analogs

43772721
43772721
43772723
43772723
43772724
43772724
43772726
43772726
43772732
43772732

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Popular Name: MEVASTATIN MEVASTATIN

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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) 4.11 10.9 -13.8 1 5 0 73 390.52 7 ↓

Analogs

43772721
43772721
43772723
43772723
43772724
43772724
43772726
43772726
43772732
43772732

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Popular Name: MEVASTATIN MEVASTATIN

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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) 4.11 10.79 -11.72 1 5 0 73 390.52 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.45 7.81 -10.43 2 9 0 133 450.484 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.45 7.18 -12.02 2 9 0 133 450.484 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.45 7.55 -10.99 2 9 0 133 450.484 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.45 7.15 -12.16 2 9 0 133 450.484 5 ↓

Analogs

22061216
22061216
22061219
22061219
22065949
22065949
22065952
22065952
35878852
35878852

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Popular Name: [(1R,3S,7R,8R,8aS)-3-hydroxy-8-[2-[(2R,4S)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2, [(1R,3S,7R,8R,8aS)-3-hydroxy-8-[…

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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) 2.95 7.21 -10.31 2 6 0 93 406.519 7 ↓

Analogs

22061216
22061216
22061219
22061219
22065949
22065949
22065952
22065952
35878852
35878852

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Popular Name: [(1R,3S,7R,8R,8aS)-3-hydroxy-8-[2-[(2R,4S)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2, [(1R,3S,7R,8R,8aS)-3-hydroxy-8-[…

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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) 2.95 7.3 -10.9 2 6 0 93 406.519 7 ↓

Analogs

22061216
22061216
22061219
22061219
22065949
22065949
22065952
22065952
35878852
35878852

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Popular Name: [(1S,3S,7R,8R,8aS)-3-hydroxy-8-[2-[(2R,4S)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2, [(1S,3S,7R,8R,8aS)-3-hydroxy-8-[…

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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) 2.95 7.46 -15.55 2 6 0 93 406.519 7 ↓

Analogs

22061216
22061216
22061219
22061219
22065949
22065949
22065952
22065952
35878852
35878852

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Popular Name: [(1S,3S,7R,8R,8aS)-3-hydroxy-8-[2-[(2R,4S)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2, [(1S,3S,7R,8R,8aS)-3-hydroxy-8-[…

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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) 2.95 7.45 -15.63 2 6 0 93 406.519 7 ↓

Analogs

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Popular Name: isopropyl-methyl-BLAHone isopropyl-methyl-BLAHone

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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) 3.52 8.57 -7.98 0 2 0 26 234.339 1 ↓

Analogs

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Popular Name: isopropyl-methyl-BLAHone isopropyl-methyl-BLAHone

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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) 3.52 8.55 -9.24 0 2 0 26 234.339 1 ↓

Analogs

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Popular Name: (4aR,7aR)-4,4,7a-trimethyl-4a,5-dihydro-3H-furo[4,3-e]pyran-2,7-dione (4aR,7aR)-4,4,7a-trimethyl-4a,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) 0.54 5.1 -13.49 0 4 0 53 198.218 0 ↓

Analogs

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Popular Name: Cyclocalopin A Cyclocalopin A

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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) 0.57 0.51 -13.01 2 6 0 93 296.319 0 ↓

Analogs

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Popular Name: Cyclocalopin A Cyclocalopin A

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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) 0.57 1.16 -12.45 2 6 0 93 296.319 0 ↓

Analogs

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Popular Name: Cyclocalopin A Cyclocalopin A

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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) 0.57 1.04 -12.62 2 6 0 93 296.319 0 ↓

Analogs

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Popular Name: Cyclocalopin A Cyclocalopin A

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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) 0.57 1.19 -11.64 2 6 0 93 296.319 0 ↓

Analogs

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Popular Name: 35334-40-8; C17034; Nigakilactone L 35334-40-8; C17034; Nigakilactone L

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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) 1.21 5.56 -14.57 1 7 0 91 406.475 1 ↓

Analogs

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Popular Name: Picrasin B Picrasin B

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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) 0.95 7.57 -17.3 1 6 0 90 376.449 1 ↓

Analogs

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Popular Name: 33204-37-4; C17051; Picrasin D 33204-37-4; C17051; Picrasin D

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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) 2.15 8.19 -16.77 0 6 0 71 390.476 1 ↓

Analogs

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Popular Name: C17053; Picrasin F C17053; Picrasin F

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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) 0.26 3.19 -14.71 2 8 0 112 422.474 1 ↓

Analogs

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Popular Name: 105597-95-3; C17507; Palmatoside G 105597-95-3; C17507; Palmatoside G

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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) 0.14 -1 -17.77 4 10 0 156 492.521 5 ↓

Analogs

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Popular Name: C17508; Isocolumbin C17508; Isocolumbin

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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) 2.72 6.01 -22.19 1 6 0 86 358.39 1 ↓

Analogs

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Popular Name: C17645; Cinncassiol A C17645; Cinncassiol A

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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 -3.24 -12.08 5 7 0 127 382.453 2 ↓

Analogs

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Popular Name: C17645; Cinncassiol A C17645; Cinncassiol A

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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 -3.17 -12.1 5 7 0 127 382.453 2 ↓

Analogs

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Popular Name: (3-aminopropanoyloxy-trihydroxy-isopropyl-trimethyl-oxo-BLAHyl) (3-aminopropanoyloxy-trihydroxy-…

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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) 1.16 4.39 -58.5 7 11 1 183 547.625 8 ↓
Hi High (pH 8-9.5) 1.16 4 -17.16 6 11 0 181 546.617 8 ↓

Analogs

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Popular Name: [3-furyl-(2-methoxy-2-oxo-ethyl)-tetramethyl-dioxo-BLAHyl] [3-furyl-(2-methoxy-2-oxo-ethyl)…

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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) 4.70 13.5 -24.92 0 9 0 122 568.663 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.59 8.97 -11 1 8 0 101 524.61 4 ↓

Analogs

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Popular Name: benzyl benzyl

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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) 5.45 15.23 -15.15 0 8 0 87 516.594 5 ↓

Analogs

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Popular Name: (3R,4S,5R,6R)-3,4,5-tribenzyloxy-6-[benzyloxy(dideuterio)methyl]tetrahydropyran-2-one (3R,4S,5R,6R)-3,4,5-tribenzyloxy…

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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) 6.30 17.8 -12.76 0 6 0 63 538.64 13 ↓

Analogs

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Popular Name: [methyl(oxo)BLAHyl]methyl [methyl(oxo)BLAHyl]methyl

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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) 1.37 6.17 -11.52 0 4 0 53 210.229 3 ↓

Parameters Provided:

ring.id = 305
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 = 305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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