UCSF

ZINC00073693

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 19 Yes

Popular Name: PINOCEMBRIN PINOCEMBRIN

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 480-39-7 , 68745-38-0 , CAS# 36052-37-6 , [68745-38-0]

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) 2.60 3.73 -8.72 2 4 0 67 256.257 1 ↓
Hi High (pH 8-9.5) 2.60 4.73 -51.08 1 4 -1 70 255.249 1 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antiinflammatory SMDC MicroSource
APPEARANCE Powder Indofine
SOLUBILITY Soluble in DMSO Indofine
M.P. ~190 C Indofine
MP ~190o C 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 1679 0.43 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 7906 0.38 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1491 0.43 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 1679 0.43 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 7906 0.38 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 1491 0.43 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Endogenous sterols
Methylation
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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