Summary

IMPPAT Phytochemical identifier: IMPHY010834

Phytochemical name: Licarin A

Synonymous chemical names:
dehydro diisoeugenol, dehydrodiisoeugenol, licarin a

External chemical identifiers:
CID:5281836, ChEMBL:CHEMBL463526, ChEBI:6451, ZINC:ZINC000004098822, SureChEMBL:SCHEMBL2871101, MolPort-035-706-055

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Chemical structure information

SMILES:
C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1

InChIKey:
ITDOFWOJEDZPCF-FNINDUDTSA-N

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

Functional groups:
c/C=C/C, cO, 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: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.788

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Chemical structure download