Summary

IMPPAT Phytochemical identifier: IMPHY016887

Phytochemical name: beta-Atlantone

Synonymous chemical names:
β-atlantone

External chemical identifiers:
CID:181580, ZINC:ZINC000100826432, SureChEMBL:SCHEMBL8914923

---

Chemical structure information

SMILES:
CC(=CC(=O)CC(=C)[C@@H]1CCC(=CC1)C)C

InChI:
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3/t14-/m0/s1

InChIKey:
LRDZCBICVMXPBB-AWEZNQCLSA-N

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

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

---

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: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.23

---

Chemical structure download