Summary

IMPPAT Phytochemical identifier: IMPHY000497

Phytochemical name: Gossypetin-3-glucoside-8-glucuronide

Synonymous chemical names:
gossypetin-3-glucoside-8-glucuronide

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)45-23-14(34)12-9(31)4-10(32)21(22(12)43-20(23)6-1-2-7(29)8(30)3-6)44-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41)/t11-,13-,15+,16+,17+,18-,19-,24+,26+,27-/m1/s1

InChIKey:
YGWFDAMCHDILHX-JQHPUGQPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))cccccc6)O))O))))))))[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=c1c(OC2CCCCO2)c(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C2CCCC(OC3CCCCO3)C2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCC(CC3CCCCC3)C2CC(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: 1.76

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Chemical structure download