UCSF

ZINC04098600

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 22 No

Popular Name: 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 3,7-Dihydroxy-2-(3,4,5-trihydrox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 490-31-3 , [490-31-3]

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) 1.68 -3.28 -13.93 5 7 0 131 302.238 1 ↓
Hi High (pH 8-9.5) 1.68 -2.47 -53.17 4 7 -1 134 301.23 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 326-328 C (d) Indofine
M.P. 326-328 C (dec) Indofine
MP 326-328o C Indofine
MP 326-328o C (d) Indofine
Purity 95% Fluorochem
SOLUBILITY Soluble in Methanol Indofine
APPEARANCE Yellowish brown crystals Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 5900 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1600 0.37 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 5000 0.34 Binding ≤ 10μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 4300 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport
Cobalamin (Cbl, vitamin B12) transport and metabolism
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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