UCSF

ZINC14771140

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 30 No

Popular Name: (7S)-4-Acetoxymethyl-1,6,7,7a-tetrahydro-1alpha,6alpha-bis(isovaleroyl)cyclopent(c)pyran-7-spiro-2-oxiran; 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7-(6H),2'-oxirane)-4-methanol 4-acetate 1,6-diisovalerate; 3a,4-Dihydro-3,4-dihydroxyspiro(benzof (7S)-4-Acetoxymethyl-1,6,7,7a-te…

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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) 3.31 11.29 -12.96 0 8 0 101 422.474 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 3700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3700 0.25 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )