UCSF

ZINC13864242

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 24 Yes

Popular Name: 2-((3-(4-Hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl)oxy)propanoic acid; 7-(1-Hydroxycarbonylethyl)oxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; LS-121502; Propanoic acid, 2-((3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl)oxy)- 2-((3-(4-Hydroxyphenyl)-4-oxo-4H…

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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) 2.70 5.99 -50.93 1 6 -1 100 325.296 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 2500 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ethanol oxidation
Metabolism of serotonin

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