Details of the Drug

General Information of Drug (ID: DM96VWD)

Drug Name
PINOCEMBRIN
Synonyms
Pinocembrin; 480-39-7; (+)-Pinocembrin; (2S)-pinocembrin; Dihydrochrysin; UNII-8T7C8CH791; NSC 43318; NSC 279005; NSC 661207; 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-; (S)-5,7-dihydroxyflavanone; (S)-5,7-dihydroxy-2-phenylchroman-4-one; CHEMBL399910; CHEBI:28157; (2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one; (S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one; 8T7C8CH791; Pinocembrin (6CI); 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 256.25
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Canonical SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
InChIKey
URFCJEUYXNAHFI-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
68071
ChEBI ID
CHEMBL28157
CAS Number
480-39-7
TTD ID
D0G5CS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytochrome P450 1B1 (CYP1B1) TTI84H7 CP1B1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Selective inhibition of methoxyflavonoids on human CYP1B1 activity. Bioorg Med Chem. 2010 Sep 1;18(17):6310-5.