9-(Hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid

Details

• Internal ID: dc13ce53-9d52-4aa7-961f-b61c4539051d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid
• SMILES (Canonical): CC(CCCC(=CCC(CO)C(=C)C)C)C(=O)O
• SMILES (Isomeric): CC(CCCC(=CCC(CO)C(=C)C)C)C(=O)O
• InChI: InChI=1S/C15H26O3/c1-11(2)14(10-16)9-8-12(3)6-5-7-13(4)15(17)18/h8,13-14,16H,1,5-7,9-10H2,2-4H3,(H,17,18)
• InChI Key: GRLWJUVQYWFKEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.90

Synonyms

• DTXSID10825847
• 9-(HYDROXYMETHYL)-2,6,10-TRIMETHYLUNDECA-6,10-DIENOIC ACID

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
CHEMBL4040	P28482	MAP kinase ERK2	97.55%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	90.40%	97.34%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.09%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.02%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.36%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.12%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.18%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.52%	100.00%

Plants that contains it

• Helenium puberulum

Cross-Links

• PubChem: 71405139
• LOTUS: LTS0176027
• wikiData: Q82809767