Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014696

Phytochemical name: 4-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]phenol

Synonymous chemical names:
propterol, Propterol

External chemical identifiers:
CID:CID_185124, SureChEMBL:SCHEMBL7166607

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Chemical structure information

SMILES:
OC(Cc1ccc(cc1)O)Cc1ccc(cc1)O

InChI:
InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2

InChIKey:
CJJQLHLEWQGHMJ-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6))O))))))Ccccccc6))O

Functional groups:
CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Cinnamylphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.582

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Chemical structure download