Summary

IMPPAT Phytochemical identifier: IMPHY004792

Phytochemical name: Isorhamnetin 3,7-diglucoside

Synonymous chemical names:
3,7-diglucoside-isorhamnetin, isorhamnetin-3,7-diglucoside

External chemical identifiers:
CID:44259357

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2OC(CO)[C@H](C(C2O)O)O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28-/m1/s1

InChIKey:
ZYYJHXKSQKLEBL-ZIZHJPCGSA-N

DeepSMILES:
OCCO[C@@H]OcccO)ccc6)occc6=O))O[C@H]OCCO))[C@H]CC6O))O))O)))))))cccccc6)OC)))O)))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(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: 1.546

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Chemical structure download