Bis(dethio)-10a-methylthio-3a-deoxy-3,3a-didehydrogliotoxin
| Internal ID | 4b3e9ee8-4315-441d-8c7a-099d05c89284 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5aS,6S,10aR)-6-hydroxy-2-methyl-3-methylidene-10a-methylsulfanyl-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16N2O3S/c1-8-12(18)16-11-9(5-4-6-10(11)17)7-14(16,20-3)13(19)15(8)2/h4-6,10-11,17H,1,7H2,2-3H3/t10-,11-,14+/m0/s1 |
| InChI Key | OXNWZASJHXTGNL-COPLHBTASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16N2O3S |
| Molecular Weight | 292.36 g/mol |
| Exact Mass | 292.08816355 g/mol |
| Topological Polar Surface Area (TPSA) | 86.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| BDBM50364108 |
| Bis(dethio)-10a-methylthio-3a-deoxy-3,3a-didehydrogliotoxin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8748 | 87.48% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5361 | 53.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7649 | 76.49% |
| BSEP inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.6625 | 66.25% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.7228 | 72.28% |
| CYP2C9 inhibition | - | 0.5533 | 55.33% |
| CYP2C19 inhibition | - | 0.5647 | 56.47% |
| CYP2D6 inhibition | - | 0.8338 | 83.38% |
| CYP1A2 inhibition | - | 0.5783 | 57.83% |
| CYP2C8 inhibition | - | 0.8531 | 85.31% |
| CYP inhibitory promiscuity | + | 0.6546 | 65.46% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5339 | 53.39% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9930 | 99.30% |
| Skin irritation | - | 0.7419 | 74.19% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4353 | 43.53% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.5198 | 51.98% |
| Estrogen receptor binding | - | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.6124 | 61.24% |
| Glucocorticoid receptor binding | - | 0.5744 | 57.44% |
| Aromatase binding | - | 0.5293 | 52.93% |
| PPAR gamma | - | 0.4841 | 48.41% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8997 | 89.97% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.32% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.40% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.45% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57333568 |
| LOTUS | LTS0042587 |
| wikiData | Q75059011 |