Summary

IMPPAT Phytochemical identifier: IMPHY009109

Phytochemical name: Vitexin rhamnoside

Synonymous chemical names:
vitexin rhamnoside, vitexin-4'-rhamnoside, vitexin-4-rhamnoside

External chemical identifiers:
CID:5488886, ChEMBL:CHEMBL1685071, ZINC:ZINC000072122195

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Chemical structure information

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

InChI:
InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27-/m0/s1

InChIKey:
ZIIBNXKQZAUBRD-VVZHCWMZSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))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: 1.963

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Chemical structure download