Summary

IMPPAT Phytochemical identifier: IMPHY010268

Phytochemical name: Vitexin 7-O-glucoside

Synonymous chemical names:
vitexin-7-o-glucoside

External chemical identifiers:
CID:44257744

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,24?,26+,27-/m1/s1

InChIKey:
HHRPSKAYQPDDGQ-NRNYDKAHSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))cccc6occc6=O)))cccccc6))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1

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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: Flavones

NP-Likeness score: 1.766

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Chemical structure download