Summary

IMPPAT Phytochemical identifier: IMPHY013439

Phytochemical name: Quercetin 3-sophoroside-7-glucoside

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

External chemical identifiers:
CID:44259167

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O

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

InChIKey:
MSUZWPXKWROYDK-OJMLKILZSA-N

DeepSMILES:
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@@H]OCCO))[C@H]C[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(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1

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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: 1.601

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Chemical structure download