Summary

IMPPAT Phytochemical identifier: IMPHY011025

Phytochemical name: Licarin B

Synonymous chemical names:
licarin b, licarin-b

External chemical identifiers:
CID:6441061, ChEMBL:CHEMBL259386, ZINC:ZINC000001587485, SureChEMBL:SCHEMBL12604783, MolPort-029-887-133

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Chemical structure information

SMILES:
C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/s1

InChIKey:
DMMQXURQRMNSBM-YZAYTREXSA-N

DeepSMILES:
C/C=C/cccccc6)OC)))O[C@H][C@@H]5C))cccccc6)OCO5

Functional groups:
c/C=C/C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2

Scaffold Graph/Node level:
C1CCC2OC(C3CCC4OCOC4C3)CC2C1

Scaffold Graph level:
C1CC2CCC(C3CC4CCCCC4C3)CC2C1

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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: Lignans

NP Classifier Class: Minor lignans, Neolignans

NP-Likeness score: 1.553

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Chemical structure download