(1R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one

Details

• Internal ID: 949edf6c-1115-4f4b-ba84-eed2ad7f02fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
• SMILES (Canonical): CC1=CCC2C(C1=O)C2(C)C
• SMILES (Isomeric): CC1=CCC2C(C1=O)C2(C)C
• InChI: InChI=1S/C10H14O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3
• InChI Key: SAFIHMIEMQFPDA-UHFFFAOYSA-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

• (1R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
• 107493-44-7
• (-)-Car-3-en-2-one
• CAR-3-EN-2-ONE
• SCHEMBL11859804
• DTXSID20876087
• DTXSID70552127
• SAFIHMIEMQFPDA-UHFFFAOYSA-N
• 3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
• Bicyclo[4.1.0]hept-3-en-2-one, 3,7,7-trimethyl-, (1R)-

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
CHEMBL1937	Q92769	Histone deacetylase 2	92.92%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.53%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.94%	97.25%

Plants that contains it

• Zieria aspalathoides
• Zieria robusta

Cross-Links

• PubChem: 13901618
• LOTUS: LTS0024706
• wikiData: Q104385953