UCSF

ZINC13829483

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 27 Yes

Popular Name: 6',7'-Dihydroxybergamottin 6',7'-Dihydroxybergamottin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145414-76-2 , [145414-76-2] , [264234-05-1]

Other Names:

MFCD01310683

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) 3.42 6.7 -11.87 2 6 0 93 372.417 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5560 0.27 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 5560 0.27 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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