Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001013

Phytochemical name: Isoeugenol

Synonymous chemical names:
isoeugenol, trans isoeugenol, (E)-isoeugenol, trans-isoeugenol, eugenol iso, trans, (e)-isoeugenol, Isoeugenol, isoeugenol,trans-, iso-eugenol, eugenol, iso

External chemical identifiers:
CID:CID_853433, ChEMBL:CHEMBL193598, ChEBI:CHEBI:50545, ZINC:ZINC000000391122, FDASRS:28FSR1NAY4, SureChEMBL:SCHEMBL57986, MolPort-000-710-920

---

Chemical structure information

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

InChI:
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

InChIKey:
BJIOGJUNALELMI-ONEGZZNKSA-N

DeepSMILES:
C/C=C/cccccc6)OC)))O

Functional groups:
cOC, c/C=C/C, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: 1.112

---

Chemical structure download