Emodacidamide A
| Internal ID | 03054090-e696-4a4a-98cf-020a9fbc73af |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | methyl (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19NO8/c1-8(2)17(21(29)30-3)22-20(28)9-4-11-15(13(24)5-9)19(27)16-12(18(11)26)6-10(23)7-14(16)25/h4-8,17,23-25H,1-3H3,(H,22,28)/t17-/m0/s1 |
| InChI Key | MJPQABXBKRQYAG-KRWDZBQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H19NO8 |
| Molecular Weight | 413.40 g/mol |
| Exact Mass | 413.11106656 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL4130099 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.5507 | 55.07% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7105 | 71.05% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.8886 | 88.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7978 | 79.78% |
| P-glycoprotein inhibitior | - | 0.6333 | 63.33% |
| P-glycoprotein substrate | - | 0.7296 | 72.96% |
| CYP3A4 substrate | + | 0.5578 | 55.78% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.8839 | 88.39% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.9391 | 93.91% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.5415 | 54.15% |
| CYP2C8 inhibition | - | 0.7690 | 76.90% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8702 | 87.02% |
| Carcinogenicity (trinary) | Non-required | 0.6460 | 64.60% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9269 | 92.69% |
| Skin irritation | - | 0.8990 | 89.90% |
| Skin corrosion | - | 0.9769 | 97.69% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5524 | 55.24% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.9633 | 96.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7941 | 79.41% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | + | 0.6650 | 66.50% |
| Androgen receptor binding | + | 0.6566 | 65.66% |
| Thyroid receptor binding | - | 0.5126 | 51.26% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | - | 0.5752 | 57.52% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.8422 | 84.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9327 | 93.27% |
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 | 97.37% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.29% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.58% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.34% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.58% | 93.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.37% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.83% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.60% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.91% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.92% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.69% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.53% | 91.19% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.00% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.70% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.63% | 99.15% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.77% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132489977 |
| LOTUS | LTS0021468 |
| wikiData | Q105165571 |