Epicoccin M
| Internal ID | b32c8e61-b834-4a0f-944b-00f5975a50f5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N2O6S3/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-11(24)4-12(29-30-19)15(25)14(8)21(19)16(18)26/h7-8,10,12-15,23,25H,2-6H2,1H3/t7-,8-,10-,12+,13-,14-,15-,18+,19+/m0/s1 |
| InChI Key | IZVLOMZFKBEMKA-FVCPCXLRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22N2O6S3 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.06399995 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo(14.4.2.01,13.03,11.04,9.014,19)docosane-2,8,12,18-tetrone |
| (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
| RefChem:137177 |
| CHEMBL1173739 |
| CHEBI:223854 |
| (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6516 | 65.16% |
| Caco-2 | - | 0.7603 | 76.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6602 | 66.02% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | - | 0.6699 | 66.99% |
| P-glycoprotein inhibitior | - | 0.6082 | 60.82% |
| P-glycoprotein substrate | - | 0.5077 | 50.77% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 0.7988 | 79.88% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.7527 | 75.27% |
| CYP2C9 inhibition | - | 0.7545 | 75.45% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8640 | 86.40% |
| CYP1A2 inhibition | - | 0.8231 | 82.31% |
| CYP2C8 inhibition | - | 0.6311 | 63.11% |
| CYP inhibitory promiscuity | - | 0.8549 | 85.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.7572 | 75.72% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.7028 | 70.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5366 | 53.66% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5261 | 52.61% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | + | 0.5404 | 54.04% |
| Androgen receptor binding | + | 0.7442 | 74.42% |
| Thyroid receptor binding | - | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.6001 | 60.01% |
| Aromatase binding | - | 0.5503 | 55.03% |
| PPAR gamma | + | 0.5760 | 57.60% |
| Honey bee toxicity | - | 0.6940 | 69.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7203 | 72.03% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.58% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.09% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.39% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
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.
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| There are no matching plants. |
| PubChem | 46873060 |
| NPASS | NPC211848 |
| ChEMBL | CHEMBL1173739 |
| LOTUS | LTS0249792 |
| wikiData | Q105123521 |