Summary

IMPPAT Phytochemical identifier: IMPHY004763

Phytochemical name: Chrysin-7-O-glucuronide

Synonymous chemical names:
chrysin-7-o-glucuronide

External chemical identifiers:
CID:14135335, ZINC:ZINC000031161007, SureChEMBL:SCHEMBL21695684, MolPort-001-741-950

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Chemical structure information

SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1

InChIKey:
IDRSJGHHZXBATQ-ZFORQUDYSA-N

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

Functional groups:
CC(=O)O, CO, c=O, cO, 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: 1.621

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Chemical structure download