Summary

IMPPAT Phytochemical identifier: IMPHY016557

Phytochemical name: Caryophyllan-2,6-beta-oxide

Synonymous chemical names:
caryophyllane-2-6-β-oxide

External chemical identifiers:
CID:6428086

---

Chemical structure information

SMILES:
CC1C[C@@H]2CC(C3C([C@H](C1)O2)C(C3)(C)C)C

InChI:
InChI=1S/C15H26O/c1-9-5-11-7-10(2)12-8-15(3,4)14(12)13(6-9)16-11/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12?,13+,14?/m1/s1

InChIKey:
NMNXPYBXLIGRGP-PZGVLSDMSA-N

DeepSMILES:
CCC[C@@H]CCCC[C@H]C9)O7))CC4)C)C))))C

Functional groups:
COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3CCC3C(C1)O2

Scaffold Graph/Node level:
C1CC2CCC3CCC3C(C1)O2

Scaffold Graph level:
C1CC2CCC3CCC3C(C1)C2

---

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: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.679

---

Chemical structure download