Details of the Drug

General Information of Drug (ID: DMASOWP)

Drug Name
ROBINETIN
Synonyms
Robinetin; 490-31-3; Norkanugin; 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one; 5-Hydroxyfisetin; 5-Deoxymyricetin; 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-; UNII-KJ6DBC4U7E; 3,7,3',4',5'-pentahydroxyflavone; NSC 656274; NSC 407331; CCRIS 7520; EINECS 207-709-6; KJ6DBC4U7E; NSC-407331; BRN 0308905; CHEMBL170405; CHEBI:8876; FLAVONE, 3,3',4',5',7-PENTAHYDROXY-; NSC656274; 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone
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) 302.23
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H10O7
IUPAC Name
3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Canonical SMILES
C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
InChIKey
SOEDEYVDCDYMMH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281692
ChEBI ID
CHEMBL170405
CAS Number
490-31-3
TTD ID
D07NAY
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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
Xanthine dehydrogenase/oxidase (XDH) TT7RJY8 XDH_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
UDP-glucuronosyltransferase 1A1 OTH1C8OJ UD11_HUMAN Gene/Protein Processing [2]
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 Structure-dependent modulation of aryl hydrocarbon receptor-mediated activities by flavonoids. Toxicol Sci. 2018 Jul 1;164(1):205-217.