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
CHEBI:28157
CAS Number
480-39-7
TTD ID
D0G5CS

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Gene/Protein Processing [2]
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Gene/Protein Processing [2]
Sulfotransferase 1A1 (SULT1A1) OT0K7JIE ST1A1_HUMAN Biotransformations [3]
Sulfotransferase 1A3 (SULT1A4) OTHJ8WWV ST1A3_HUMAN Biotransformations [3]
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.
2 Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects. Toxicol Lett. 2018 Sep 15;294:27-36.
3 Enzymatic characterization and interspecies difference of phenol sulfotransferases, ST1A forms. Drug Metab Dispos. 2001 Mar;29(3):274-81.