Trichothec-9-en-4-one, 12,13-epoxy-
| Internal ID | 5a339aff-27dc-4255-896b-65e3adea906f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,2R,7R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12?,13+,14-,15?/m1/s1 |
| InChI Key | FEPADRJMTLDXMD-NSWUILHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2077-58-9 |
| DTXSID40942975 |
| 12,13-Epoxytrichothec-9-en-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8411 | 84.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6738 | 67.38% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9844 | 98.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6089 | 60.89% |
| P-glycoprotein inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein substrate | - | 0.8699 | 86.99% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.7956 | 79.56% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.8669 | 86.69% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.5133 | 51.33% |
| CYP2C8 inhibition | - | 0.7626 | 76.26% |
| CYP inhibitory promiscuity | - | 0.8930 | 89.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8486 | 84.86% |
| Skin irritation | - | 0.6207 | 62.07% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7173 | 71.73% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5810 | 58.10% |
| skin sensitisation | - | 0.7189 | 71.89% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8973 | 89.73% |
| Acute Oral Toxicity (c) | IV | 0.4551 | 45.51% |
| Estrogen receptor binding | - | 0.5537 | 55.37% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | - | 0.5244 | 52.44% |
| Glucocorticoid receptor binding | - | 0.6773 | 67.73% |
| Aromatase binding | - | 0.5817 | 58.17% |
| PPAR gamma | - | 0.4833 | 48.33% |
| Honey bee toxicity | - | 0.7811 | 78.11% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.66% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.65% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.30% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.67% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6451354 |
| LOTUS | LTS0042795 |
| wikiData | Q82919980 |