(1S,6R)-7,7-Dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid

Details

• Internal ID: 7d8cb718-caee-4d4c-a2b2-3d8e48687a77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,6R)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
• SMILES (Canonical): CC1(C2C1CC(=CC2)C(=O)O)C
• SMILES (Isomeric): CC1([C@H]2[C@@H]1CC(=CC2)C(=O)O)C
• InChI: InChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
• InChI Key: CKSIWMCJGLFKSZ-SFYZADRCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10

Synonyms

• (1S,6R)-7,7-Dimethylbicyclo(4.1.0)hept-3-ene-3-carboxylic acid
• RefChem:394239
• 984-645-1
• 498-12-4
• SCHEMBL30898824
• EN300-19678629

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	95.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%

Plants that contains it

• Calocedrus formosana

Cross-Links

• PubChem: 90472689
• LOTUS: LTS0122326
• wikiData: Q104962728