(1S,2R,3E,5E)-1-methylocta-3,5-diene-1,2,6-tricarboxylic acid

Details

• Internal ID: 9cce7579-9faf-4de3-9242-67c4d5dfd8b8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (1S,2R,3E,5E)-1-methylocta-3,5-diene-1,2,6-tricarboxylic acid
• SMILES (Canonical): CCC(=CC=CC(C(C)C(=O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): CC/C(=C\C=C\[C@H]([C@H](C)C(=O)O)C(=O)O)/C(=O)O
• InChI: InChI=1S/C12H16O6/c1-3-8(11(15)16)5-4-6-9(12(17)18)7(2)10(13)14/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/b6-4+,8-5+/t7-,9+/m0/s1
• InChI Key: VGXLURQUYDFNJB-SPLPYJCYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.38%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.67%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.05%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.47%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.10%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	81.74%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101992801
• LOTUS: LTS0084117
• wikiData: Q105286178