2-[(6-Chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylbutanoic acid
| Internal ID | 48ebe8f6-b205-4a73-af55-0e35c833df32 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives |
| IUPAC Name | 2-[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylbutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O |
| SMILES (Isomeric) | CC(C)C(C(=O)O)NC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O |
| InChI | InChI=1S/C20H16ClNO8/c1-6(2)15(20(29)30)22-19(28)7-3-8-12(10(23)4-7)17(26)13-9(16(8)25)5-11(24)14(21)18(13)27/h3-6,15,23-24,27H,1-2H3,(H,22,28)(H,29,30) |
| InChI Key | AVIVKUDKCMVAOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16ClNO8 |
| Molecular Weight | 433.80 g/mol |
| Exact Mass | 433.0564442 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 2-[(6-Chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-6-chloro-457-trihydroxy-910-dioxoanthracene-2-carbonylamino-3-methylbutanoic-acid.jpg "2D Structure of 2-[(6-Chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylbutanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.55% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.96% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.82% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.36% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.83% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.85% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.25% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.73% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.65% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.31% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.30% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.43% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.98% | 93.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.24% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.15% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815846 |
| LOTUS | LTS0223967 |
| wikiData | Q105100194 |