Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000285

Phytochemical name: Isorhamnetin

Synonymous chemical names:
Isorhamnetin, 3'-methoxy-quercetin, rhamnetin,iso, isorhamnetin, isorhamnetin(quercetin 3'-methyl ether), 3-methoxy quercetin, isorhamentin, 3'-methoxyquercetin, rhamnetin, iso

External chemical identifiers:
CID:CID_5281654, ChEMBL:CHEMBL379064, ChEBI:CHEBI:6052, ZINC:ZINC000000517261, FDASRS:07X3IB4R4Z, SureChEMBL:SCHEMBL19235, MolPort-047-152-586

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI:
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:
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O))))O

Functional groups:
cOC, cO, coc, c=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS040107, MSBNK-RIKEN_ReSpect-PS040103, MSBNK-RIKEN_ReSpect-PM000337, MSBNK-RIKEN_ReSpect-PS040102, MSBNK-RIKEN_ReSpect-PS040101, MSBNK-RIKEN-PR100640, MSBNK-RIKEN-PR040022, MSBNK-RIKEN-PR040025, MSBNK-RIKEN-PR040024, MSBNK-RIKEN-PR040023, MSBNK-RIKEN-PR020011, MSBNK-RIKEN-PR100227

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.566

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Chemical structure download