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

Details

• Internal ID: 1a6e4b9b-49c1-4917-a4d1-deb3ce23ebcb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,6R)-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)[C@@H]2[C@H](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/t7-,8-/m1/s1
• InChI Key: BBRJZZUFDYMNIY-HTQZYQBOSA-N
• Popularity: 1 reference 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

There are no found synonyms.

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: 10057860
• LOTUS: LTS0148608
• wikiData: Q104923004