Summary

IMPPAT Phytochemical identifier: IMPHY005969

Phytochemical name: Dehydrodiconiferyl alcohol

Synonymous chemical names:
dehydrodiconiferyl alcohol

External chemical identifiers:
CID:5372367, ChEMBL:CHEMBL4163889, ChEBI:91184, SureChEMBL:SCHEMBL12963315, MolPort-019-936-977

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Chemical structure information

SMILES:
OC/C=C/c1cc2c(c(c1)OC)OC(C2CO)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+

InChIKey:
KUSXBOZNRPQEON-ONEGZZNKSA-N

DeepSMILES:
OC/C=C/cccccc6)OC)))OCC5CO)))cccccc6)OC)))O

Functional groups:
CO, 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: 1.978

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Chemical structure download