Summary

IMPPAT Phytochemical identifier: IMPHY004779

Phytochemical name: Kaempferol 3-sambubioside-7-glucoside

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

External chemical identifiers:
CID:44258827

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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(cc2)O)C(C([C@@H]1O)O)O[C@@H]1OC[C@H](C([C@H]1O)O)O

InChI:
InChI=1S/C32H38O20/c33-7-16-20(39)23(42)26(45)31(49-16)47-12-5-13(36)18-15(6-12)48-27(10-1-3-11(35)4-2-10)28(22(18)41)51-32-29(24(43)21(40)17(8-34)50-32)52-30-25(44)19(38)14(37)9-46-30/h1-6,14,16-17,19-21,23-26,29-40,42-45H,7-9H2/t14-,16?,17?,19?,20-,21-,23+,24?,25-,26?,29?,30+,31-,32+/m1/s1

InChIKey:
ZLIBDUVXNWMLCR-HKFACWOGSA-N

DeepSMILES:
OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6))O))))))))CC[C@@H]6O))O))O[C@@H]OC[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: 1.821

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Chemical structure download