Details of the Drug

General Information of Drug (ID: DM6YSG3)

Drug Name
LIQUIRTIGENIN
Synonyms
578-86-9; 4',7-Dihydroxyflavanone; (S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one; (2S)-liquiritigenin; 5-DEOXYFLAVANONE; UNII-T194LKP9W6; 7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one; T194LKP9W6; CHEMBL252642; CHEBI:28777; AK121923; (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one; (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one; (2S)-2-(4-hydroxyphenyl)-7-oxidanyl-2,3-dihydrochromen-4-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
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) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
InChIKey
FURUXTVZLHCCNA-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
114829
ChEBI ID
CHEMBL252642
CAS Number
578-86-9
UNII
T194LKP9W6
DrugBank ID
DB03601
TTD ID
D0K4PY
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
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [2]
Xanthine dehydrogenase/oxidase (XDH) TT7RJY8 XDH_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of cow's milk xanthine oxidase by flavonoids. J Nat Prod. 1988 Mar-Apr;51(2):345-8.
2 Screening of herbal constituents for aromatase inhibitory activity. Bioorg Med Chem. 2008 Sep 15;16(18):8466-70.
3 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.