Epicorazine C
| Internal ID | 137a797b-582a-437f-aee6-0464221c30ee |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | (4S,5S,9S,14S,15R,16S,19R)-5,15,16-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-7,9,11-14,22,24-25H,3-5H2/t6-,7+,9+,11+,12+,13+,14+,17?,18?/m1/s1 |
| InChI Key | NCDIBOQDVNONGL-AONPJNASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18N2O7S2 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.05554326 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -1.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7613 | 76.13% |
| Caco-2 | - | 0.7761 | 77.61% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6399 | 63.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8860 | 88.60% |
| BSEP inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | - | 0.6946 | 69.46% |
| P-glycoprotein substrate | - | 0.6195 | 61.95% |
| CYP3A4 substrate | + | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.8448 | 84.48% |
| CYP2C9 inhibition | - | 0.7772 | 77.72% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.7891 | 78.91% |
| CYP2C8 inhibition | - | 0.9181 | 91.81% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.7474 | 74.74% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.7428 | 74.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6889 | 68.89% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6075 | 60.75% |
| Acute Oral Toxicity (c) | III | 0.5571 | 55.71% |
| Estrogen receptor binding | + | 0.6330 | 63.30% |
| Androgen receptor binding | + | 0.7292 | 72.92% |
| Thyroid receptor binding | - | 0.6071 | 60.71% |
| Glucocorticoid receptor binding | + | 0.5826 | 58.26% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6524 | 65.24% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7391 | 73.91% |
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 | 96.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.61% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.19% | 90.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.65% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.03% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
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 | 139583422 |
| LOTUS | LTS0197533 |
| wikiData | Q75062287 |