Summary

IMPPAT Phytochemical identifier: IMPHY002373

Phytochemical name: Aubergenone

Synonymous chemical names:
aubergenone

Chemical structure information

SMILES:
O=C1C=C[C@]2([C@H]([C@H]1C)C[C@@H](CC2)C(O)(C)C)C

InChI:
InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11-,12+,15+/m1/s1

InChIKey:
MSSWKGZMPUXALD-FJJYHAOUSA-N

DeepSMILES:
O=CC=C[C@][C@H][C@H]6C))C[C@@H]CC6))CO)C)C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.098

---

Chemical structure download