Summary

IMPPAT Phytochemical identifier: IMPHY015903

Phytochemical name: 1-(3,4,5-Trimethoxyphenyl)propan-1-ol

Synonymous chemical names:
propan-1-ol,1-(3,4,5-trimethoxy phenyl)

External chemical identifiers:
CID:44575339, ChEMBL:CHEMBL500053, SureChEMBL:SCHEMBL2007010, MolPort-008-660-173

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Chemical structure information

SMILES:
CCC(c1cc(OC)c(c(c1)OC)OC)O

InChI:
InChI=1S/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3

InChIKey:
FLYMDKWKEGXJLA-UHFFFAOYSA-N

DeepSMILES:
CCCcccOC))ccc6)OC)))OC))))))O

Functional groups:
CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Minor lignans

NP-Likeness score: 0.614

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Chemical structure download