Summary

IMPPAT Phytochemical identifier: IMPHY005878

Phytochemical name: 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside

Synonymous chemical names:
isoquercitroside, isotrifolin, quercitroside, iso

External chemical identifiers:
CID:5484006, ChEBI:28299, ZINC:ZINC000013827646, FDASRS:0YX10VRV6J, SureChEMBL:SCHEMBL24608, MolPort-006-123-526

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Chemical structure information

SMILES:
OC[C@H]([C@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1

InChIKey:
OPJZLUXFQFQYAI-GNPVFZCLSA-N

DeepSMILES:
OC[C@H][C@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1

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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: 2.204

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Chemical structure download