Summary

IMPPAT Phytochemical identifier: IMPHY004794

Phytochemical name: Isorhamnetin 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside]

Synonymous chemical names:
isorhamnetin-3-o-(6-o-rhamnosyl-glucoside)

External chemical identifiers:
CID:44259395

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)C([C@H]([C@@H]2O)O)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H42O21/c1-10-20(39)24(43)28(47)33(50-10)55-31-26(45)22(41)18(9-49-32-27(46)25(44)21(40)17(8-35)52-32)53-34(31)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21+,22+,24?,25-,26-,27?,28-,31?,32+,33-,34-/m0/s1

InChIKey:
CEELAVSPTLYCHG-PFWXSPLASA-N

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

Functional groups:
CO, 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(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1

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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: 1.918

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Chemical structure download