3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione

Details

• Internal ID: 14342634-d4db-446c-8e3f-9ad4d3307e0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione
• SMILES (Canonical): CC1=CC(=O)C2C(C1=O)C2(C)C
• SMILES (Isomeric): CC1=CC(=O)C2C(C1=O)C2(C)C
• InChI: InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3
• InChI Key: BBRJZZUFDYMNIY-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.10

Synonyms

• 3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONE
• 6617-34-1
• 3,7,7-trimethylbicyclo(4.1.0)hept-3-ene-2,5-dione
• Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-
• Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-
• Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-
• Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-
• (+-)-Car-3-ene-2,5-dione
• Ref. SCIFINDER
• 67670-71-7
• 3-Carene-2,5-dione
• CHEMBL2011542
• SCHEMBL11023791
• DTXSID90984648
• BBRJZZUFDYMNIY-UHFFFAOYSA-N
• (+/-)-Car-3-ene-2,5-dione

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.14%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.42%	96.09%

Plants that contains it

• Asarum sieboldii

Cross-Links

• PubChem: 181910
• LOTUS: LTS0086227
• wikiData: Q82971931