UCSF

ZINC00057928

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 Yes

Popular Name: 7-Hydroxy-4-Methoxymethylcoumarin 7-Hydroxy-4-Methoxymethylcoumarin

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CAS Numbers: 157101-77-4 , 65692-17-3 , [157101-77-4]

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) 1.39 3 -13.53 1 4 0 60 206.197 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 126-128? Alfa-Aesar
Melting_Point 126-128° Alfa-Aesar
M.P 215-217C Indofine
MP 215-217o C Indofine
Purity 98% Matrix Scientific
APPEARANCE Cream powder Indofine
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 5000 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 5000 0.49 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% )