UCSF

ZINC04416342

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2005 32 No

Popular Name: Quercitrin Quercitrin

Find On: PubMed — Wikipedia — Google

CAS Number: 522-12-3

Other Names:

522-12-3; quercitrin

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) 0.64 -6.31 -19.5 7 11 0 190 448.38 3 ↓
Ref Reference (pH 7) 0.64 -6.93 -24.23 7 11 0 190 448.38 3 ↓
Hi High (pH 8-9.5) 0.90 -5.98 -50.04 6 11 -1 193 447.372 3 ↓
Hi High (pH 8-9.5) 0.64 -5.85 -62.5 6 11 -1 193 447.372 3 ↓

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 1167 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_RAT P07943 Aldose Reductase, Rat 1166.80962 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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