2,6,12-Trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene-6-carboxylic acid

Details

• Internal ID: 4e845563-a4c9-4be9-bd83-a4afc29ef4cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Stemarane diterpenoids
• IUPAC Name: 2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene-6-carboxylic acid
• SMILES (Canonical): CC1=CC2CCC3C(CCCC3(C24CCC1C4)C)(C)C(=O)O
• SMILES (Isomeric): CC1=CC2CCC3C(CCCC3(C24CCC1C4)C)(C)C(=O)O
• InChI: InChI=1S/C20H30O2/c1-13-11-15-5-6-16-18(2,17(21)22)8-4-9-19(16,3)20(15)10-7-14(13)12-20/h11,14-16H,4-10,12H2,1-3H3,(H,21,22)
• InChI Key: NAXNFKLYIAMLNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.35%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.24%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.72%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%

Plants that contains it

• Calceolaria lepida

Cross-Links

• PubChem: 162845378
• LOTUS: LTS0266458
• wikiData: Q105176593