(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid

Details

• Internal ID: 1fc1bd85-02f2-46ea-84b1-5c305af18e4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
• SMILES (Canonical): CC1(C2CC=C(C1C2)C(=O)O)C
• SMILES (Isomeric): CC1([C@@H]2CC=C([C@H]1C2)C(=O)O)C
• InChI: InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/t6-,8-/m1/s1
• InChI Key: XPHVDOXZJRTIMV-HTRCEHHLSA-N
• Popularity: 0 references 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: 2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.41%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	81.60%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.47%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.41%	90.00%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 92143191
• LOTUS: LTS0110879
• wikiData: Q105338366