(1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid

Details

• Internal ID: e487960d-aed6-4611-9669-2ac5bde4c75f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
• SMILES (Canonical): CC1CCC2CC3=C(CCC13C2(C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(C)C)C(=O)O
• InChI: InChI=1S/C15H22O2/c1-9-4-5-10-8-12-11(13(16)17)6-7-15(9,12)14(10,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-,15+/m1/s1
• InChI Key: MFODEBYPUFXURM-FCHSOHFDSA-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: 3.60

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	95.00%	96.09%
CHEMBL233	P35372	Mu opioid receptor	86.59%	97.93%
CHEMBL217	P14416	Dopamine D2 receptor	86.58%	95.62%
CHEMBL221	P23219	Cyclooxygenase-1	85.45%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.61%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.75%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.80%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.06%	98.95%

Plants that contains it

• Cyperus rotundus
• Joannesia princeps

Cross-Links

• PubChem: 15950174
• LOTUS: LTS0102298
• wikiData: Q105162890