Summary

IMPPAT Phytochemical identifier: IMPHY013440

Phytochemical name: Quercetin 3-gentiobioside-7-glucoside

Synonymous chemical names:
quercetin-3-gentiobioside-7-glucoside

External chemical identifiers:
CID:44259170

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@@H]3OC(CO)[C@@H]([C@@H](C3O)O)O)c3ccc(c(c3)O)O)C(C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(50-32-27(47)24(44)20(40)16(7-35)53-32)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15?,16?,17?,19-,20+,21-,23+,24+,25?,26?,27?,28?,31-,32-,33+/m1/s1

InChIKey:
YPWUHQOSVLBEID-SJWSLBSPSA-N

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@@H][C@@H]C6O))O))O))))))))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O)))))))C[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(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)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: 1.488

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Chemical structure download