IRH

isorhamnetin

Created:	2018-08-30
Last modified:	2020-06-05

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2 entries where IRH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

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Chemical Component Summary
Name	isorhamnetin
Synonyms	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Systematic Name (OpenEye OEToolkits)	2-(3-methoxy-4-oxidanyl-phenyl)-3,5,7-tris(oxidanyl)chromen-4-one
Formula	C₁₆ H₁₂ O₇
Molecular Weight	316.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(O)ccc(c1)C=3Oc2cc(O)cc(c2C(C=3O)=O)O
SMILES	CACTVS	3.385	COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
Canonical SMILES	CACTVS	3.385	COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
InChI	InChI	1.03	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChIKey	InChI	1.03	IZQSVPBOUDKVDZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16767
Name	Isorhamnetin
Groups	experimental
Synonyms	3'-O-Methylquercetin 3'-Methoxyquercetin Isorhamnetin Isorhamnetol 3'-Methoxy-3,4',5,7-tetrahydroxyflavone 3-Methylquercetine Quercetin 3'-methyl ether 3'-Methylquercetin 3-Methylquercetin
Categories	Benzopyrans Chromones Flavonoids Flavonols Heterocyclic Compounds, Fused-Ring Pyrans
CAS number	480-19-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome P450 1B1	MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSA...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682