Summary

IMPPAT Phytochemical identifier: IMPHY013017

Phytochemical name: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol

Synonymous chemical names:
2-(4-allyl-2,6-dimethoxyphenoxy)-1-(3,4,5 -trimethoxyphenyl)-1-propanol

External chemical identifiers:
CID:10477119, ChEBI:175340, MolPort-001-740-554

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Chemical structure information

SMILES:
C=CCc1cc(OC)c(c(c1)OC)OC(C(c1cc(OC)c(c(c1)OC)OC)O)C

InChI:
InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3

InChIKey:
KKEKLEUWEJUCRA-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6)OC)))OCCcccOC))ccc6)OC)))OC))))))O))C

Functional groups:
C=CC, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCOc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCOC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.888

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Chemical structure download