Summary

IMPPAT Phytochemical identifier: IMPHY004365

Phytochemical name: Licoricone

Synonymous chemical names:
licoricone

External chemical identifiers:
CID:5319013, ChEMBL:CHEMBL4067137, ChEBI:69094, ZINC:ZINC000014762987, FDASRS:T8X3270QWW, MolPort-046-153-727

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(OC)cc(c1c1coc2c(c1=O)ccc(c2)O)O

InChI:
InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3

InChIKey:
GGWMNTNDTRKETA-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cOC))ccc6ccoccc6=O))cccc6)O))))))))))O

Functional groups:
CC=C(C)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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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: 1.818

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Chemical structure download