General Information of Drug (ID: DMIQOXH)

Drug Name
Apigenin-7-O-beta-D-glucuronide
Synonyms
29741-09-1; Apigenin-7-glucuronide; Apigenin 7-O-b-glucuronide; Apigenin 7-glucuronide; apigenin-7-o-glucuronide; UNII-2CQ5KB3CH0; 2CQ5KB3CH0; CHEMBL254213; Scutellarin A; Apigenin 7-O-glucuronide; Apigenin 7-beta-glucuronide; apigenin-7-O-beta-D-glucuronide; Apigenin 7-O-beta-D-glucuronide; Apigenin-7-O-beta-D-glucuronoside; Apigenin 7-O-beta-D-glucuronopyranoside; AC1NSY61; MEGxp0_000795; SCHEMBL2400851; ACon1_001025; DTXSID10183893; MolPort-001-740-947; apigenin-7-O-betaD-glucuronic acid; HY-N1454; Apigenin 7-O-.beta.-D-glucur
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): 2 Molecular Weight (mw) 446.4
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C21H18O11
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
JBFOLLJCGUCDQP-ZFORQUDYSA-N
Cross-matching ID
PubChem CID
5319484
CAS Number
29741-09-1
TTD ID
D01LWJ

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.