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

2D diagram of IRH

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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL379064
PubChem	5281654
ChEMBL	CHEMBL379064
ChEBI	CHEBI:6052

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.