UCSF

ZINC04023085

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 17 Yes

Popular Name: 2,3',4,5',6-Pentahydroxybiphenyl 2,3',4,5',6-Pentahydroxybiphenyl

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CAS Number: 491-45-2

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) 1.64 -5.98 -10.11 5 5 0 101 234.207 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 300 Acros Organics
Melting_Point ca 296? dec. Alfa-Aesar
Melting_Point ca 296° dec. Alfa-Aesar
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-3-E Quinone Reductase 1) (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 10000 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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