UCSF

ZINC03954452

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 34 Yes

Popular Name: 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-4-one; nsc157307 2-hydroxy-3-[(2-hydroxy-4-oxo-ch…

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Other Names:

MFCD00024079

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) 6.04 13.2 -142.81 0 6 -2 107 452.462 4 ↓
Mid Mid (pH 6-8) 6.04 11.28 -20.39 2 6 0 101 454.478 4 ↓
Mid Mid (pH 6-8) 6.04 12.6 -61.87 1 6 -1 104 453.47 4 ↓
Mid Mid (pH 6-8) 6.04 13.35 -145.76 0 6 -2 107 452.462 4 ↓
Lo Low (pH 4.5-6) 6.04 12 -25.43 2 6 0 101 454.478 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 3500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 3500 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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