Summary

IMPPAT Phytochemical identifier: IMPHY004762

Phytochemical name: Vitexin 2''-O-p-coumarate

Synonymous chemical names:
vitexin-2"-o-p-coumarate, vitexin-2''-o-p-coumarate, vitexin-2’’-o-p-coumarate

External chemical identifiers:
CID:44257683

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Chemical structure information

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

InChI:
InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22?,26-,27+,29+,30?/m1/s1

InChIKey:
FJGOEBQRHWKKJH-HDSLRLKJSA-N

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

Functional groups:
CO, COC, c/C=C/C(=O)OC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCOC1c1cccc2c(=O)cc(-c3ccccc3)oc12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCOC1C1CCCC2C(O)CC(C3CCCCC3)OC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21

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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: 1.814

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Chemical structure download