3,7,11-Trimethyldodeca-2,6,10-trienoic acid

Details

• Internal ID: a20b5933-782d-4b72-ac51-72e430e31213
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-2,6,10-trienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CC(=O)O)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CC(=O)O)C)C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)
• InChI Key: WJHFZYAELPOJIV-UHFFFAOYSA-N
• Popularity: 233 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00

Synonyms

• 3,7,11-trimethyldodeca-2,6,10-trienoic acid
• 98SID9VM1V
• 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-
• UNII-98SID9VM1V
• 3,7,11-Trimethyl-2,6,10-dodecatrienoic acid
• DTXSID80996937
• WJHFZYAELPOJIV-UHFFFAOYSA-N

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.76%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.95%	90.17%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 93051
• LOTUS: LTS0268032
• wikiData: Q27117003