Summary

IMPPAT Phytochemical identifier: IMPHY000486

Phytochemical name: Apigenin-7-(2-glucosyl-lactate)

Synonymous chemical names:
apigenin-7-(2-glucosyl-lactate)

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10?,18-,20-,21+,22-,24-/m1/s1

InChIKey:
FOVBAKMOOZZENK-SSZRMYRISA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=O)OcccO)ccc6)occc6=O)))cccccc6))O))))))))))))))C)))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COC1CCCCO1)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1

Scaffold Graph/Node level:
OC(COC1CCCCO1)OC1CCC2C(O)CC(C3CCCCC3)OC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(C)CC(C3CCCCC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.398

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Chemical structure download