Summary

IMPPAT Phytochemical identifier: IMPHY011265

Phytochemical name: Licoagroside A

Synonymous chemical names:
licoagroside a, licoagroside a(isoflavone glycoside)

External chemical identifiers:
CID:73357140, ChEMBL:CHEMBL2437366, ZINC:ZINC000096937720

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2c2coc3c(c2=O)cc(c(c3)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1

InChIKey:
RQLOWOYMKFVTBB-DODNOZFWSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOC))ccc6ccoccc6=O))cccc6)O))OC)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2OC2CCCCO2)coc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OCC1C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.649

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Chemical structure download