Summary

IMPPAT Phytochemical identifier: IMPHY012717

Phytochemical name: Sinapyl alcohol

Synonymous chemical names:
sinapyl alcohol

External chemical identifiers:
CID:5280507, ChEMBL:CHEMBL1800816, ChEBI:64557, ZINC:ZINC000012418399, FDASRS:8O6NO04SMV, SureChEMBL:SCHEMBL807443, MolPort-003-932-008

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Chemical structure information

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

InChI:
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

InChIKey:
LZFOPEXOUVTGJS-ONEGZZNKSA-N

DeepSMILES:
OC/C=C/cccOC))ccc6)OC)))O

Functional groups:
CO, c/C=C/C, 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: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.274

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Chemical structure download