Summary

IMPPAT Phytochemical identifier: IMPHY005963

Phytochemical name: Hyperin 6''-[glucosyl-(1->3)-rhamnoside]

Synonymous chemical names:
2-o-alpha-l-rhamnopyranosyl,6-o-beta-d-glucopyranosyl-hyperin, 2-o-alpha-l-rhamnopyranosyl-hyperin

External chemical identifiers:
CID:5492482, ChEMBL:CHEMBL1957044, ZINC:ZINC000095549855

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

InChIKey:
XEFNBVWDOQCMSG-GJHFDJSNSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@H]OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@H]6O))O))O)))))))O[C@H][C@@H]6O))C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CC(OC4CCCCO4)CCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CC(OC3CCCCO3)CCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CC3CCCCC3)C2)C1

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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: 1.92

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Chemical structure download