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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:8876
CAS Number: 490-31-3
TTD ID: D07NAY

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-binding cassette sub-family C member 2 (ABCC2)	OTJSIGV5	MRP2_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[3]
Multidrug resistance-associated protein 1 (ABCC1)	OTGUN89S	MRP1_HUMAN	Gene/Protein Processing	[2]
UDP-glucuronosyltransferase 1A1	OTH1C8OJ	UD11_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	Quantitative structure activity relationship studies on the flavonoid mediated inhibition of multidrug resistance proteins 1 and 2. Biochem Pharmacol. 2005 Feb 15;69(4):699-708. doi: 10.1016/j.bcp.2004.11.002. Epub 2004 Dec 23.
3	Structure-dependent modulation of aryl hydrocarbon receptor-mediated activities by flavonoids. Toxicol Sci. 2018 Jul 1;164(1):205-217.