UCSF

ZINC00073672

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: 3-BENZYL-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE 3-BENZYL-7-HYDROXY-4-METHYL-2H-C…

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CAS Numbers: , 86-44-2 , [86-44-2]

Download: MOL2 SDF SMILES Flexibase

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) 3.78 7.84 -14.73 1 3 0 50 266.296 2 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-2-E Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 200 0.47 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 200 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Synthesis of very long-chain fatty acyl-CoAs

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