Trichothec-9-ene-4beta,15-diol, 12,13-epoxy-
| Internal ID | 604fe40b-8f8c-45cf-9925-5015857ed13d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-10(17)6-13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3 |
| InChI Key | NBRKAFIHDFEBCP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Trichothec-9-ene-4.beta.,15-diol, 12,13-epoxy- |
| Spiro[2,5-methano-1-benzoxepin-10,2'-oxirane], trichothec-9-ene-4,15-diol deriv. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9328 | 93.28% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5631 | 56.31% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6142 | 61.42% |
| BSEP inhibitior | - | 0.7684 | 76.84% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.7358 | 73.58% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.7378 | 73.78% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | - | 0.7383 | 73.83% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.6136 | 61.36% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7545 | 75.45% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8581 | 85.81% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6406 | 64.06% |
| Acute Oral Toxicity (c) | I | 0.5910 | 59.10% |
| Estrogen receptor binding | - | 0.5223 | 52.23% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.5488 | 54.88% |
| Aromatase binding | - | 0.5799 | 57.99% |
| PPAR gamma | - | 0.5069 | 50.69% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8434 | 84.34% |
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 | 98.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.06% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.85% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.57% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.02% | 98.95% |
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 | 534490 |
| LOTUS | LTS0020261 |
| wikiData | Q105176954 |