Summary

IMPPAT Phytochemical identifier: IMPHY013112

Phytochemical name: Kaempferol 3-sophoroside 7-glucoside

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

External chemical identifiers:
CID:12960459

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Chemical structure information

SMILES:
OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(CO)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

InChIKey:
MBFNAZBJKVFNKZ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccoccc6=O))cO)ccc6)OCOCCO))CCC6O))O))O))))))))))))cccccc6))O))))))))CCC6O))O))OCOCCO))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c=O, cO, cOC(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: 1.561

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Chemical structure download