Summary

IMPPAT Phytochemical identifier: IMPHY013405

Phytochemical name: Vitexin 4'-O-galactoside

Synonymous chemical names:
vitexin-4'-o-galactoside

External chemical identifiers:
CID:44257743

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c(c(cc3O)O)[C@@H]2O[C@@H](CO)[C@H](C(C2O)O)O)C(C([C@H]1O)O)O

InChI:
InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(41-15)18-12(31)5-11(30)17-13(32)6-14(40-25(17)18)9-1-3-10(4-2-9)39-27-24(38)22(36)20(34)16(8-29)42-27/h1-6,15-16,19-24,26-31,33-38H,7-8H2/t15-,16?,19+,20-,21?,22?,23?,24?,26-,27+/m0/s1

InChIKey:
CQJPSSJEHVNDFL-QIPUSLQTSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O))[C@@H]O[C@@H]CO))[C@H]CC6O))O))O))))))))))))))))CC[C@H]6O))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(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1

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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: 1.706

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Chemical structure download