Summary

IMPPAT Phytochemical identifier: IMPHY009129

Phytochemical name: Xanthoxin

Synonymous chemical names:
xanthoxin

External chemical identifiers:
CID:5282222, ChEBI:32304, SureChEMBL:SCHEMBL98130

---

Chemical structure information

SMILES:
O=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C

InChI:
InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1

InChIKey:
ZTALKMXOHWQNIA-TVBSHJCBSA-N

DeepSMILES:
O=C/C=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C

Functional groups:
CC(=C/C=O)/C=C/[C@@]1(C)O[C@@]1(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2OC2C1

Scaffold Graph/Node level:
C1CCC2OC2C1

Scaffold Graph level:
C1CCC2CC2C1

---

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 (β-)

NP-Likeness score: 3.406

---

Chemical structure download