Summary

IMPPAT Phytochemical identifier: IMPHY006354

Phytochemical name: Diosmetin 7-glucuronide

Synonymous chemical names:
diosmetin 7-glucuronide

External chemical identifiers:
CID:54462250, MolPort-046-836-930

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1

InChIKey:
XCKMDTYMOHXUHG-SXFAUFNYSA-N

DeepSMILES:
COcccccc6O)))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))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=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: Flavones

NP-Likeness score: 1.661

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Chemical structure download