UCSF

ZINC06576212

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2006 30 Yes

Popular Name: 3-[2-furyl-(2-hydroxy-4-oxo-chromen-3-yl)-methyl]-2-hydroxy-chromen-4-one 3-[2-furyl-(2-hydroxy-4-oxo-chro…

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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) 3.78 9.83 -62.2 1 7 -1 117 401.35 3 ↓
Ref Reference (pH 7) 3.78 10.37 -143.3 0 7 -2 120 400.342 3 ↓
Mid Mid (pH 6-8) 3.78 9.35 -26.03 2 7 0 114 402.358 3 ↓
Mid Mid (pH 6-8) 3.78 9.83 -63.94 1 7 -1 117 401.35 3 ↓
Mid Mid (pH 6-8) 3.78 11.4 -144.19 0 7 -2 120 400.342 3 ↓
Lo Low (pH 4.5-6) 3.78 9.15 -32.77 2 7 0 114 402.358 3 ↓

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 5900 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 1300 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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