Summary

IMPPAT Phytochemical identifier: IMPHY006251

Phytochemical name: Guaiacylglycerol-beta-guaiacyl ether

Synonymous chemical names:
1-(4-hydroxy-3-methoxyphenyl)-1,2,3-tris(4-allyl-2-methoxyphenoxy)propane

External chemical identifiers:
CID:6424189, ChEBI:53650, SureChEMBL:SCHEMBL13499771, MolPort-020-000-853

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Chemical structure information

SMILES:
OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccccc1OC

InChI:
InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3

InChIKey:
PPZSOILKWHVNNS-UHFFFAOYSA-N

DeepSMILES:
OCCCcccccc6)OC)))O)))))O))Occcccc6OC

Functional groups:
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: 0.994

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Chemical structure download