Summary

IMPPAT Phytochemical identifier: IMPHY004758

Phytochemical name: Licocoumarone

Synonymous chemical names:
licocoumarone

External chemical identifiers:
CID:503731, ChEMBL:CHEMBL611368, ChEBI:69098, ZINC:ZINC000003648307, SureChEMBL:SCHEMBL758659, MolPort-042-675-279

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(O)cc2c1cc(o2)c1ccc(cc1O)O

InChI:
InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3

InChIKey:
CNPMAFLUEHEXRE-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cO)ccc6cco5)cccccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cc3ccccc3o2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.798

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Chemical structure download