Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018293

Phytochemical name: Alpha-ionol

Synonymous chemical names:
alpha-Ionol

External chemical identifiers:
CID:CID_5363817, ChEMBL:CHEMBL4445039, FDASRS:4QI2W5Y52K, SureChEMBL:SCHEMBL1245068, Molport-003-925-062

---

Chemical structure information

SMILES:
CC(/C=C/C1C(=CCCC1(C)C)C)O

InChI:
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+

InChIKey:
PWDOJWCZWKWKSE-BQYQJAHWSA-N

DeepSMILES:
CC/C=C/CC=CCCC6C)C)))))C)))))O

Functional groups:
C/C=C/C, CC=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.886

---

Chemical structure download