2-(Carboxymethyl)-2-hydroxybutanedioate;hydron
| Internal ID | 2c54b4be-3cf5-4193-bb82-413a6862b6de |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-(carboxymethyl)-2-hydroxybutanedioate;hydron |
| SMILES (Canonical) | [H+].[H+].C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O |
| SMILES (Isomeric) | [H+].[H+].C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O |
| InChI | InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChI Key | KRKNYBCHXYNGOX-UHFFFAOYSA-N |
| Popularity | 219 references in papers |
| Molecular Formula | C6H8O7 |
| Molecular Weight | 192.12 g/mol |
| Exact Mass | 192.02700259 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
12589.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.72% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| PubChem | 88113319 |
| NPASS | NPC293378 |
| ChEMBL | CHEMBL1261 |