(1R,2E,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid

Details

• Internal ID: 4ce81f31-c743-41e7-8f51-3cc74471c204
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Bicyclogermacrane and isolepidozane sesquiterpenoids
• IUPAC Name: (1R,2E,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid
• SMILES (Canonical): CC1=CCCC(=CC2C(C2(C)C)CC1)C(=O)O
• SMILES (Isomeric): C/C/1=C\CC/C(=C\[C@@H]2[C@@H](C2(C)C)CC1)/C(=O)O
• InChI: InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)9-13-12(8-7-10)15(13,2)3/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17)/b10-5+,11-9+/t12-,13+/m0/s1
• InChI Key: BBGNZFMMXLMZRC-GHEJKXJMSA-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.23%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.15%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.72%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.92%	94.08%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 162937582
• LOTUS: LTS0193340
• wikiData: Q104922743