UCSF

ZINC04175638

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2005 32 No

Popular Name: quercitrin quercitrin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 522-12-3 , 54081-48-0 , [522-12-3] , [54081-48-0]

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 -6.97 -18.35 7 11 0 190 448.38 3 ↓
Ref Reference (pH 7) 0.64 -7.57 -22.76 7 11 0 190 448.38 3 ↓
Hi High (pH 8-9.5) 0.64 -6.48 -60.62 6 11 -1 193 447.372 3 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 174-183 C Indofine
MP 174-183o C Indofine
Therapy antihemmorrhagic SMDC MicroSource
Patent Database Links EP1570839; EP1595936; EP1602704; US2006073223; US2007178176; US2007190187; US2007248694; WO2007103555 ChEBI
SOLUBILITY Soluble in 5mg/20ml methanol; Hygroscopic Indofine
Target Toll-like receptor 4(O00206)&Prostaglandin G/H synthase 2(P35354)&Interferon beta(P01574)&Interleukin-4(P05112)&Interleukin-13(P35225) Herbal Ingredients Targets
UniProt Database Links U73B2_ARATH ChEBI
APPEARANCE Yellow powder Indofine

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 150 0.30 Binding ≤ 10μM
Z101909-1-O Microcystis Aeruginosa (cluster #1 Of 1), Other Other 9000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 150 0.30 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 100 0.31 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10000 0.22 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 100 0.31 Binding ≤ 10μM
Z101909 Z101909 Microcystis Aeruginosa 9000 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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