Summary

IMPPAT Phytochemical identifier: IMPHY013442

Phytochemical name: Isorhamnetin 3-gentiotrioside

Synonymous chemical names:
isorhamnetin-3-gentiotrioside

External chemical identifiers:
CID:44259361

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)OC)O)C(C([C@@H]3O)O)O)C([C@H]([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(23(42)19-13(38)5-11(36)6-15(19)52-30)56-34-29(48)26(45)22(41)18(55-34)9-51-33-28(47)25(44)21(40)17(54-33)8-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16?,17?,18?,20-,21-,22-,24+,25+,26?,27?,28?,29?,32-,33-,34+/m1/s1

InChIKey:
ZOBQEZZXFJUSHG-WCFHUJMLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCC(COC3CCCCO3)O2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CCC3CCCCC3)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: 1.439

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Chemical structure download