8-Hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid

Details

• Internal ID: f46f9e06-6a15-43f4-90b4-8eca92cb8273
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 8-hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid
• SMILES (Canonical): CC(C(C(=CC=CC(=CC(=O)O)C)C)O)C(=O)O
• SMILES (Isomeric): CC(C(C(=CC=CC(=CC(=O)O)C)C)O)C(=O)O
• InChI: InChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18)
• InChI Key: GQDNQARAYQKEDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₅
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.00

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
CHEMBL4040	P28482	MAP kinase ERK2	99.27%	83.82%
CHEMBL2061	P19793	Retinoid X receptor alpha	95.51%	91.67%
CHEMBL1870	P28702	Retinoid X receptor beta	88.47%	95.00%
CHEMBL2581	P07339	Cathepsin D	88.14%	98.95%
CHEMBL2004	P48443	Retinoid X receptor gamma	87.55%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.89%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.70%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.44%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.93%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72815168
• LOTUS: LTS0136048
• wikiData: Q104167381