Summary

IMPPAT Phytochemical identifier: IMPHY013151

Phytochemical name: 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol

Synonymous chemical names:
2-(4-allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)- 1-propanol

External chemical identifiers:
CID:14015408, ChEBI:168785, SureChEMBL:SCHEMBL15004053

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)C

InChI:
InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3

InChIKey:
PDALBPBLFWHDRD-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC)))OCCcccccc6)OC)))O)))))O))C

Functional groups:
C=CC, CO, 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: 0.993

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Chemical structure download