5-(2,6-Dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid

Details

• Internal ID: df53c739-584e-450f-a644-548e60e0fb25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
• SMILES (Canonical): CC1=CCC2CC1C2(C)CCC=C(C)C(=O)O
• SMILES (Isomeric): CC1=CCC2CC1C2(C)CCC=C(C)C(=O)O
• InChI: InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)
• InChI Key: CTORLPNPQPAKGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.53%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.41%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.25%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.64%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.07%	94.62%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 73832369
• LOTUS: LTS0176154
• wikiData: Q104969961