Pinocarvone, trans-(-)-

Details

• Internal ID: 0e80c0be-fc60-4708-be24-714fb03f814f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
• SMILES (Canonical): CC1(C2CC1C(=C)C(=O)C2)C
• SMILES (Isomeric): CC1([C@H]2C[C@@H]1C(=C)C(=O)C2)C
• InChI: InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m0/s1
• InChI Key: TZDMGBLPGZXHJI-JGVFFNPUSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.20

Synonyms

• (-)-Pinocarvone
• (1S)-(-)-Pinocarvone
• Pinocarvone, trans-(-)-
• 19890-00-7
• WFD943577N
• 2(10)-Pinen-3-one, (1S,5S)-(-)-
• (1S,5S)-6,6-Dimethyl-2-methylidenebicyclo(3.1.1)heptan-3-one
• Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-, (1S,5S)-
• (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
• Bicyclo(3.1.1)heptan-3-one, 6,6-dimethyl-2-methylene-, (1S,5S)-
• UNII-WFD943577N
• DTXSID00487438
• (1S*,5S*)-6,6-Dimethyl-2-methylene-bicyclo[3.1.1]heptan-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.97%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.06%	85.14%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 12314319
• LOTUS: LTS0002024
• wikiData: Q104994053