Summary

IMPPAT Phytochemical identifier: IMPHY012951

Phytochemical name: Isorhamnetin 7-glucoside

Synonymous chemical names:
isorhamnetin-7-glucoside

External chemical identifiers:
CID:6455477, ChEMBL:CHEMBL2392476, ChEBI:75752, ZINC:ZINC000013536500, MolPort-046-790-461

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1

InChIKey:
YCUNOXSUHVGZRI-XMHBHJPISA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.987

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Chemical structure download