UCSF

ZINC13543704

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 32 No

Popular Name: Apigenin 7-O-b-glucuronide Apigenin 7-O-b-glucuronide

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CAS Number: 29741-09-1

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) 0.55 -1.2 -52.78 5 11 -1 190 445.356 4 ↓
Hi High (pH 8-9.5) 0.55 -0.22 -126.98 4 11 -2 193 444.348 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 1280 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_RAT P07943 Aldose Reductase, Rat 1280 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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