Summary

IMPPAT Phytochemical identifier: IMPHY005340

Phytochemical name: beta-Caryophyllone

Synonymous chemical names:
beta-caryophyllone, caryophyllone

External chemical identifiers:
CID:163796

---

Chemical structure information

SMILES:
O=C1CC[C@@]2(C[C@H]1[C@@H]1CC([C@H]1CC2)(C)C)C

InChI:
InChI=1S/C15H24O/c1-14(2)8-10-11-9-15(3,6-4-12(10)14)7-5-13(11)16/h10-12H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1

InChIKey:
JLZBTPJKBKNFEG-JUFZMCDQSA-N

DeepSMILES:
O=CCC[C@@]C[C@H]6[C@@H]CC[C@H]4CC9)))C)C))))))C

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC3CCC3C1C2

Scaffold Graph/Node level:
OC1CCC2CCC3CCC3C1C2

Scaffold Graph level:
CC1CCC2CCC3CCC3C1C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.646

---

Chemical structure download