UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3'-Formyl-2',4',6',beta-tetrahydroxy-5'-methylchalcone 3'-Formyl-2',4',6',beta-tetrahyd…

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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) 3.36 1.45 -16.96 3 6 0 118 313.285 4 ↓
Hi High (pH 8-9.5) 3.36 3.76 -112.86 2 6 -2 121 312.277 4 ↓
Hi High (pH 8-9.5) 3.36 3.61 -20.31 1 6 0 124 311.269 4 ↓

Analogs

35806146
35806146
35806148
35806148

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Popular Name: (4R)-4-amino-5-[2-[(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12, (4R)-4-amino-5-[2-[(8R,9S,10R,11…

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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) 0.76 5.74 -68.89 5 9 0 169 491.581 8 ↓
Mid Mid (pH 6-8) 0.76 5.42 -52.45 4 9 -1 167 490.573 8 ↓

Analogs

35806151
35806151
35806146
35806146
9233576
9233576
17161944
17161944

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Popular Name: (4R)-4-amino-5-[2-[(8R,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12, (4R)-4-amino-5-[2-[(8R,9S,10S,11…

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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) 0.76 6.34 -70.4 5 9 0 169 491.581 8 ↓
Mid Mid (pH 6-8) 0.76 6.02 -55.45 4 9 -1 167 490.573 8 ↓

Analogs

35806148
35806148
35806151
35806151
9233576
9233576
17161944
17161944
17161948
17161948

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-amino-5-[2-[(8S,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12, (4R)-4-amino-5-[2-[(8S,9S,10R,11…

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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) 0.76 5.98 -68.97 5 9 0 169 491.581 8 ↓
Mid Mid (pH 6-8) 0.76 5.66 -52.27 4 9 -1 167 490.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-azido-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3 (5R,5aR,8aS,9S)-9-azido-5-(3,4,5…

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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) 2.79 5.45 -63.47 1 10 1 124 440.432 5 ↓

Analogs

3957106
3957106

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Popular Name: 1-Hydroxy-3-methoxy-10-methylacridone 1-Hydroxy-3-methoxy-10-methylacr…

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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) 2.43 6.57 -64.52 0 4 -1 54 254.265 1 ↓
Lo Low (pH 4.5-6) 2.43 5.56 -17.57 1 4 0 51 255.273 1 ↓

Analogs

345846
345846
345847
345847

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Popular Name: Reticuline Reticuline

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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) 2.38 -0.87 -50.63 3 5 1 63 330.404 4 ↓

Analogs

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Popular Name: DEMECOLCINE DEMECOLCINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.29 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 600 0.32 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 6200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 600 0.32 Functional ≤ 10μM
Z81054 Z81054 SF-268 (Glioblastoma Cells) 6200 0.27 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 2400 0.29 Functional ≤ 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) 1.74 8.25 -51.65 2 6 1 71 372.441 5 ↓

Analogs

5082116
5082116
12726401
12726401

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Popular Name: ethylBLAHcarboxylic-acid-methyl-ester ethylBLAHcarboxylic-acid-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) 4.17 11.19 -40.66 2 4 1 47 339.459 3 ↓

Analogs

12726401
12726401
1715843
1715843

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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) 4.17 1.15 -39.3 2 4 1 46 339.459 3 ↓

Analogs

4082309
4082309

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)ethyl 2-(2,3,4,5,6,7,8,8a-octahydro-1H…

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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) 4.13 2.35 -37.72 1 4 1 39 318.437 6 ↓

Analogs

4082310
4082310

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Popular Name: 2-(2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)ethyl 2-(2,3,4,5,6,7,8,8a-octahydro-1H…

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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) 4.13 2.17 -37.05 1 4 1 39 318.437 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-amino-5-[2-[(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12, (4R)-4-amino-5-[2-[(8S,9S,10S,11…

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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) 0.76 5.68 -54.38 4 9 -1 167 490.573 8 ↓

Analogs

7041604
7041604
7041622
7041622
7041634
7041634
4451747
4451747

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Popular Name: 17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16- 17-amino-10,13-dimethyl-2,3,4,7,…

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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) 2.02 -5.39 -40.55 5 3 1 68 306.47 0 ↓

Analogs

7041604
7041604
7041622
7041622
7041634
7041634
4451747
4451747

Draw Identity 99% 90% 80% 70%

Popular Name: 17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16- 17-amino-10,13-dimethyl-2,3,4,7,…

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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) 2.02 -5.14 -40.32 5 3 1 68 306.47 0 ↓

Analogs

7041604
7041604
7041622
7041622
7041634
7041634
4451747
4451747

Draw Identity 99% 90% 80% 70%

Popular Name: 17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16- 17-amino-10,13-dimethyl-2,3,4,7,…

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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) 2.02 -5.54 -41.6 5 3 1 68 306.47 0 ↓

Analogs

7041604
7041604
7041622
7041622
7041634
7041634
4451747
4451747

Draw Identity 99% 90% 80% 70%

Popular Name: 17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16- 17-amino-10,13-dimethyl-2,3,4,7,…

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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) 2.02 -5.51 -41.69 5 3 1 68 306.47 0 ↓

Analogs

519823
519823
519824
519824
1704333
1704333

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Popular Name: (+-)-N-Methylcaaverine; 2-Methoxyaporphin-1-ol; 4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-; 6-Hydroxy-2-methoxyaporphine; Aporphin-1-ol, 2-methoxy-; LS-21493 (+-)-N-Methylcaaverine; 2-Methox…

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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) 3.18 0.2 -44.11 2 3 1 33 282.363 1 ↓

Analogs

519823
519823
519824
519824

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Popular Name: (+-)-N-Methylcaaverine; 2-Methoxyaporphin-1-ol; 4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-; 6-Hydroxy-2-methoxyaporphine; Aporphin-1-ol, 2-methoxy-; LS-21493 (+-)-N-Methylcaaverine; 2-Methox…

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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) 3.18 0.22 -44.13 2 3 1 33 282.363 1 ↓

Analogs

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Popular Name: 5,7-dimethoxy-3-(4-methoxyphenyl)-4-oxo-chromene-2-carboxylic 5,7-dimethoxy-3-(4-methoxyphenyl…

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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) 3.43 2.55 -53.76 0 7 -1 98 355.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tetrahydrocurcumin Tetrahydrocurcumin

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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) 2.24 7.67 -20.65 2 6 0 93 372.417 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6,8-trimethoxy-1H-quinolin-2-one 4,6,8-trimethoxy-1H-quinolin-2-one

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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) 1.47 1.65 -10.63 1 5 0 61 235.239 3 ↓

Analogs

4104875
4104875
4104876
4104876
4104877
4104877

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Popular Name: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2- [2-(10,13-dimethyl-3-oxo-1,2,6,7…

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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) 3.94 4.11 -12.78 0 4 0 60 384.516 5 ↓

Analogs

4104878
4104878
4104875
4104875
4104876
4104876

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2- [2-(10,13-dimethyl-3-oxo-1,2,6,7…

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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) 3.94 4.14 -12.83 0 4 0 60 384.516 5 ↓

Analogs

4104877
4104877
4104878
4104878
4104875
4104875

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2- [2-(10,13-dimethyl-3-oxo-1,2,6,7…

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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) 3.94 4.03 -13.31 0 4 0 60 384.516 5 ↓

Analogs

4104876
4104876
4104877
4104877
4104878
4104878

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2- [2-(10,13-dimethyl-3-oxo-1,2,6,7…

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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) 3.94 4.2 -12.95 0 4 0 60 384.516 5 ↓

Analogs

4831430
4831430
4831431
4831431
4831432
4831432
4831433
4831433

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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) 4.09 4.36 -11.91 0 5 0 69 390.52 4 ↓

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) 3.53 0.56 -16.44 1 6 0 85 406.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Damnacanthal Damnacanthal

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 620 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 17 0.52 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 17 0.52 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) 3.34 6.33 -10.56 1 5 0 81 282.251 2 ↓
Mid Mid (pH 6-8) 3.34 7.35 -49.07 0 5 -1 84 281.243 2 ↓

Analogs

2145005
2145005
2145007
2145007
1531872
1531872

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Popular Name: Pterocarpin Pterocarpin

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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) 3.13 5.29 -8.26 0 5 0 46 298.294 1 ↓

Analogs

5724659
5724659

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Popular Name: 4-[3-methyl-5-[(E)-prop-1-enyl]benzofuran-2-yl]phenol 4-[3-methyl-5-[(E)-prop-1-enyl]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) 5.16 8.35 -7.22 1 2 0 33 264.324 2 ↓

Analogs

4098179
4098179
4363691
4363691
5223946
5223946
5534515
5534515
5534601
5534601

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Popular Name: Santonin Santonin

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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 7.89 -15.44 0 3 0 43 246.306 0 ↓

Analogs

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Popular Name: (E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)but-2-en-1-one (E)-1-(2-hydroxy-4,6-dimethoxy-p…

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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) 2.31 2.33 -11.39 1 4 0 56 222.24 4 ↓

Analogs

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Popular Name: 1-Hydroxy-3-methyl-9H-carbazole 1-Hydroxy-3-methyl-9H-carbazole

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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) 3.60 4.49 -6.67 2 2 0 36 197.237 0 ↓

Analogs

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Popular Name: Demethoxykanugin Demethoxykanugin

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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) 3.65 6.69 -11.57 0 6 0 67 326.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Psoralidin Psoralidin

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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) 4.79 -0.05 -10.98 2 5 0 83 336.343 2 ↓

Analogs

199427
199427
199433
199433
199438
199438

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Popular Name: (7R,8R)-8-(3-hydroxy-3-methyl-butyl)-4,8-dimethoxy-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol (7R,8R)-8-(3-hydroxy-3-methyl-bu…

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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) 2.38 0.33 -12.9 2 6 0 85 335.4 5 ↓
Mid Mid (pH 6-8) 2.38 1.03 -25.37 3 6 1 86 336.408 5 ↓

Analogs

199433
199433
199438
199438
199418
199418

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Popular Name: (7R,8S)-8-(3-hydroxy-3-methyl-butyl)-4,8-dimethoxy-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol (7R,8S)-8-(3-hydroxy-3-methyl-bu…

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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) 2.38 1.18 -12.28 2 6 0 85 335.4 5 ↓
Mid Mid (pH 6-8) 2.38 1.95 -26.88 3 6 1 86 336.408 5 ↓

Analogs

199438
199438
199418
199418

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8R)-8-(3-hydroxy-3-methyl-butyl)-4,8-dimethoxy-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol (7S,8R)-8-(3-hydroxy-3-methyl-bu…

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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) 2.38 0.66 -11.77 2 6 0 85 335.4 5 ↓
Mid Mid (pH 6-8) 2.38 1.88 -26.54 3 6 1 86 336.408 5 ↓

Analogs

199418
199418

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-8-(3-hydroxy-3-methyl-butyl)-4,8-dimethoxy-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol (7S,8S)-8-(3-hydroxy-3-methyl-bu…

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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) 2.38 0.35 -12.74 2 6 0 85 335.4 5 ↓
Mid Mid (pH 6-8) 2.38 1.15 -25.02 3 6 1 86 336.408 5 ↓

Analogs

4104721
4104721
4104722
4104722
6617293
6617293
6617333
6617333
6617334
6617334

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Popular Name: 4,10-Aromadendranediol, derivative of 4,10-Aromadendranediol, derivati…

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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) 2.93 3.15 -3.41 2 2 0 40 238.371 0 ↓

Analogs

6617293
6617293
6617333
6617333
6617334
6617334
12153818
12153818
12153819
12153819

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Popular Name: 4,10-Aromadendranediol, derivative of 4,10-Aromadendranediol, derivati…

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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) 2.93 3.13 -3.37 2 2 0 40 238.371 0 ↓

Analogs

4104720
4104720
4104721
4104721
4104722
4104722
6617293
6617293
6617333
6617333

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Popular Name: 4,10-Aromadendranediol, derivative of 4,10-Aromadendranediol, derivati…

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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) 2.93 2.95 -3.75 2 2 0 40 238.371 0 ↓

Analogs

4104722
4104722
6617293
6617293
6617333
6617333
6617334
6617334
12153818
12153818

Draw Identity 99% 90% 80% 70%

Popular Name: 4,10-Aromadendranediol, derivative of 4,10-Aromadendranediol, derivati…

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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) 2.93 2.68 -4.07 2 2 0 40 238.371 0 ↓

Analogs

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Popular Name: 8-(4-keto-5,5-dimethyl-3-furyl)-5,7-dimethoxy-2-phenyl-chromone 8-(4-keto-5,5-dimethyl-3-furyl)-…

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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) 3.40 3.73 -18.24 0 6 0 74 392.407 4 ↓

Analogs

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Popular Name: 5'-Chloro-2'-Hydroxy-3,4,5-Trimethoxychalcone 5'-Chloro-2'-Hydroxy-3,4,5-Trime…

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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) 4.04 1.72 -12.15 1 5 0 65 348.782 6 ↓

Analogs

4042308
4042308
4046859
4046859
4175546
4175546
4900751
4900751
16954456
16954456

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4'-Dimethoxychalcone 4,4'-Dimethoxychalcone

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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) 3.92 2.32 -10 0 3 0 35 268.312 5 ↓

Analogs

5239480
5239480
5239485
5239485
5954934
5954934
5954938
5954938
518554
518554

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)-tetrahydropyran-3,4,5-triol 2-(hydroxymethyl)-6-(4-hydroxyph…

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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) -0.81 -10.43 -11.85 5 7 0 119 272.253 3 ↓

Analogs

4104678
4104678
5239480
5239480
5239485
5239485
5954934
5954934
5954938
5954938

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)-tetrahydropyran-3,4,5-triol 2-(hydroxymethyl)-6-(4-hydroxyph…

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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) -0.81 -11.17 -10.25 5 7 0 119 272.253 3 ↓

Analogs

4104677
4104677
4104678
4104678
5239480
5239480
5239485
5239485
5954934
5954934

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)-tetrahydropyran-3,4,5-triol 2-(hydroxymethyl)-6-(4-hydroxyph…

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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) -0.81 -11.26 -10.63 5 7 0 119 272.253 3 ↓

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