UCSF

ZINC66156521

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 46 No

Popular Name: N-[4-[[(5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-isobenzofuro N-[4-[[(5R,5aR,8aS,9S)-5-(4-hydr…

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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 11.39 -20.65 3 10 0 125 622.674 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3 0.26 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3.31 0.26 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 6.88 0.25 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.