Emodacidamide C
| Internal ID | 69e8c312-5eb6-4783-9fd8-8c64ec0bbcdb |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2S)-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@@H](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)/t15-/m0/s1 |
| InChI Key | AVIVKUDKCMVAOA-HNNXBMFYSA-N |
| Popularity | 1 reference 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 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| CHEMBL4125809 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9402 | 94.02% |
| Caco-2 | - | 0.6494 | 64.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 0.5653 | 56.53% |
| OATP1B1 inhibitior | + | 0.8334 | 83.34% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6706 | 67.06% |
| P-glycoprotein inhibitior | - | 0.7753 | 77.53% |
| P-glycoprotein substrate | - | 0.7279 | 72.79% |
| CYP3A4 substrate | + | 0.5617 | 56.17% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.8929 | 89.29% |
| CYP2C9 inhibition | - | 0.8065 | 80.65% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.5374 | 53.74% |
| CYP2C8 inhibition | - | 0.8374 | 83.74% |
| CYP inhibitory promiscuity | - | 0.8027 | 80.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7739 | 77.39% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.8339 | 83.39% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5881 | 58.81% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5463 | 54.63% |
| Acute Oral Toxicity (c) | III | 0.7012 | 70.12% |
| Estrogen receptor binding | + | 0.6290 | 62.90% |
| Androgen receptor binding | + | 0.6861 | 68.61% |
| Thyroid receptor binding | - | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | + | 0.6132 | 61.32% |
| Aromatase binding | - | 0.5800 | 58.00% |
| PPAR gamma | + | 0.6881 | 68.81% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5594 | 55.94% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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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| PubChem | 132489978 |
| LOTUS | LTS0268815 |
| wikiData | Q105100193 |