UCSF

ZINC05733652

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) 2.28 1.12 -13.99 3 6 0 100 300.266 2
Hi High (pH 8-9.5) 2.54 1.41 -47.62 2 6 -1 103 299.258 2

Vendor Notes

Note Type Comments Provided By
MP 256-257o C Indofine
M.P. 256-258 C Indofine
MP 256-258o C Indofine
Purity 95% Fluorochem
biological_use Antioxidant IBScreen Bioactives
Patent Database Links EP1707192; EP1783193; EP1808169; EP1925311; US2007184133; US2007191330; US2007202195; US2007244189 ChEBI
Indications flavanoid KeyOrganics Bioactives
Target Others Selleck Chemicals
Target P450 (e.g. CYP17) Selleck Chemicals
SOLUBILITY Soluble in ; Toluene:Ethyl formiate:Formic acid(5:4:1) Indofine
SOLUBILITY Soluble in toluene:ethyl formiate:formic acid (5:4:1) Indofine
APPEARANCE Yellow powder Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 89 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2437 0.36 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.50 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 29 0.48 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 29 0.48 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 3000 0.35 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 140 0.44 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 2437 0.36 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 16 0.50 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Cobalamin (Cbl, vitamin B12) transport and metabolism
Endogenous sterols
Methylation
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.