UCSF

ZINC00519621

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 22 Yes

Popular Name: Chrysoeriol Chrysoeriol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 491-71-4 , [491-71-4]

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) 2.28 1.11 -13.83 3 6 0 100 300.266 2 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Occurs in many plants in Asteraceae, Cyperaceae, Fabaceae, Hydrophyllaceae, Labiatae, Passifloraceae, Penaeaceae and Scrophulariaceae ZereneX Building Blocks
M.P. >300 C (dec) Indofine
MP >300o C Indofine
mechanism Antioxidant ZereneX Building Blocks
biological_use Antioxidative and antiinflammatory activity ZereneX Building Blocks
Patent Database Links EP1925311 ChEBI

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 20 0.49 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 95 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1118 0.38 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 20 0.49 Binding ≤ 1μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 20 0.49 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 3000 0.35 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 95 0.45 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 1118 0.38 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% )