3,4-Methylenesebacic acid

Details

• Internal ID: 9cd8c34e-ed21-45b0-a819-cba444abb06b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3,4-dimethylidenedecanedioic acid
• SMILES (Canonical): C=C(CCCCCC(=O)O)C(=C)CC(=O)O
• SMILES (Isomeric): C=C(CCCCCC(=O)O)C(=C)CC(=O)O
• InChI: InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)
• InChI Key: YVOCTABTPCVYNG-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.00

Synonyms

• CHEBI:89935
• Q27162118

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	99.32%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.43%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	84.24%	97.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	84.07%	92.26%
CHEMBL1255126	O15151	Protein Mdm4	82.95%	90.20%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 124202122
• LOTUS: LTS0215943
• wikiData: Q27162118