(2R)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid
| Internal ID | 68d51853-cf84-43e7-861d-1be246f07a8a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2R)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid |
| SMILES (Canonical) | C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O |
| SMILES (Isomeric) | C1=C2C(=C(C(=C1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@@H](CC(=O)O)C(=O)O |
| InChI | InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8+,11+/m1/s1 |
| InChI Key | COZMWVAACFYLBI-HSCCNWRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H12O11 |
| Molecular Weight | 356.24 g/mol |
| Exact Mass | 356.03796119 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-3s4s-3-carboxy-567-trihydroxy-1-oxo-34-dihydroisochromen-4-ylbutanedioic-acid.jpg "2D Structure of (2R)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.87% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.11% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.00% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.64% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.57% | 96.37% |
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.
| Phyllanthus emblica |
| PubChem | 124350805 |
| LOTUS | LTS0165640 |
| wikiData | Q104967386 |