UCSF

ZINC05835076

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 34 Yes

Popular Name: 4-hydroxy-3-[(4-hydroxy-3-methoxy-phenyl)-(4-hydroxy-2-oxo-chromen-3-yl)-methyl]-chromen-2-one 4-hydroxy-3-[(4-hydroxy-3-methox…

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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) 3.86 8.55 -140.87 1 8 -2 136 456.406 4 ↓
Lo Low (pH 4.5-6) 3.86 7.81 -61.39 2 8 -1 133 457.414 4 ↓
Lo Low (pH 4.5-6) 3.86 7.52 -60.22 2 8 -1 133 457.414 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-1-E Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 650 0.25 Binding ≤ 1μM
NQO1_HUMAN P15559 Quinone Reductase 1), Human 10000 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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