Epicoccin O
| Internal ID | 8db20c0e-f91f-4814-860a-e8d683945721 |
| 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,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N2O6S2/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-14(21(19)16(18)26)11(24)4-12(29-19)15(8)25/h7-8,10-14,23-24H,2-6H2,1H3/t7-,8+,10-,11-,12-,13-,14-,18+,19+/m0/s1 |
| InChI Key | MIGDXSIYPPSPQT-VSVMUBLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22N2O6S2 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.09192877 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-Dihydroxy-11-(methylsulphanyl)-21-thia-3,13-diazahexacyclo(15.3.1.0,.0,.0,.0,)henicosane-2,8,12,18-tetrone |
| (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-Dihydroxy-11-(methylsulphanyl)-21-thia-3,13-diazahexacyclo[15.3.1.0,.0,.0,.0,]henicosane-2,8,12,18-tetrone |
| (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo(15.3.1.01,13.03,11.04,9.014,19)henicosane-2,8,12,18-tetrone |
| (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone |
| RefChem:137179 |
| CHEBI:203829 |
| (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6719 | 67.19% |
| Caco-2 | - | 0.7457 | 74.57% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6712 | 67.12% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7893 | 78.93% |
| BSEP inhibitior | - | 0.6678 | 66.78% |
| P-glycoprotein inhibitior | - | 0.6504 | 65.04% |
| P-glycoprotein substrate | - | 0.6069 | 60.69% |
| CYP3A4 substrate | + | 0.6584 | 65.84% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.8154 | 81.54% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.7607 | 76.07% |
| CYP2D6 inhibition | - | 0.8639 | 86.39% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | - | 0.5822 | 58.22% |
| CYP inhibitory promiscuity | - | 0.8562 | 85.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6181 | 61.81% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9520 | 95.20% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6093 | 60.93% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | III | 0.5814 | 58.14% |
| Estrogen receptor binding | + | 0.6205 | 62.05% |
| Androgen receptor binding | + | 0.7482 | 74.82% |
| Thyroid receptor binding | - | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.6259 | 62.59% |
| Aromatase binding | - | 0.5856 | 58.56% |
| PPAR gamma | + | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.6695 | 66.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4272 | 42.72% |
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 | 95.63% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.40% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.87% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.47% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.22% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.62% | 90.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.25% | 90.24% |
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 | 46873062 |
| NPASS | NPC234646 |
| LOTUS | LTS0171986 |
| wikiData | Q77381199 |