Details of the Drug

General Information of Drug (ID: DMP7J0I)

Drug Name
Apigenin-7-O-beta-D-glucuronide methyl ester
Synonyms
53538-13-9; (2S,3S,4S,5R,6S)-Methyl 3,4,5-trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylate; CHEMBL464868; Apigenin 7-O-methylglucuronide; apigenin-7-O-beta-D-glucuronide methyl ester; MolPort-035-684-098; Apigenin 7-(6-O-methylglucuronide); ZINC40874044; BDBM50251270; AKOS024258585; AJ-103820; ST24034139
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): 1 Molecular Weight (mw) 460.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C22H20O11
IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
Canonical SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1
InChIKey
XXKIWCKZQFBXIR-SXFAUFNYSA-N
Cross-matching ID
PubChem CID
13844658
ChEBI ID
CHEMBL464868
TTD ID
D0BH6B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Erigeroflavanone, a flavanone derivative from the flowers of Erigeron annuus with protein glycation and aldose reductase inhibitory activity. J Nat Prod. 2008 Apr;71(4):713-5.