cis-2-Methylaconitate

Details

• Internal ID: 844b9d88-60cf-4db1-940f-c07dbc1b6b32
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (Z)-but-2-ene-1,2,3-tricarboxylic acid
• SMILES (Canonical): CC(=C(CC(=O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O
• InChI: InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-
• InChI Key: NUZLRKBHOBPTQV-ARJAWSKDSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₆
• Molecular Weight: 188.13 g/mol
• Exact Mass: 188.03208797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -0.60

Synonyms

• (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid
• RefChem:1081931
• alpha-Methylaconitate
• alpha-Methyl-cis-aconitate
• (Z)-but-2-ene-1,2,3-tricarboxylic acid
• 6061-93-4
• cis-2-Butene-1,2,3-tricarboxylic acid
• (2Z)-but-2-ene-1,2,3-tricarboxylic acid
• 2-Butene-1,2,3-tricarboxylic acid, (Z)-
• (Z)-2-Butene-1,2,3-tricarboxylic acid
• SCHEMBL12045514
• CHEBI:16717
• DTXSID901284838
• AKOS006309225
• (2Z)-2-Butene-1,2,3-tricarboxylic acid
• C04225
• Q27102041

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	91.06%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.01%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.84%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.70%	94.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.26%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3080625
• LOTUS: LTS0079623
• wikiData: Q27102041