Summary

IMPPAT Phytochemical identifier: IMPHY010953

Phytochemical name: Isorhamnetin 3-glucuronide

Synonymous chemical names:
3-glucuronide-isorhamnetin, isorhametin-3-glucuronide, isorhamnetin 3-o-beta-d-glucuronide

External chemical identifiers:
CID:5491630, ZINC:ZINC000059765534, FDASRS:5MZB5M8D8L, MolPort-044-754-054

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1

InChIKey:
VVZWHOMBDMMRSC-NTKSAMNMSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 1.86

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Chemical structure download