7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl acetate
| Internal ID | 9653cade-afc0-4738-bfe9-888c46e4d6e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3 |
| InChI Key | ADFIQZBYNGPCGY-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C17H22O7 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| [3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| NSC267036 |
| NSC-267036 |
| 7,15-dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl acetate |
| DTXSID50921817 |
| ADFIQZBYNGPCGY-UHFFFAOYSA-N |
| CHEBI:175302 |
| PD044466 |
| Trichothec-9-en-8-one,15-dihydroxy-, (3.alpha.,7.alpha.)- |
| ANGUIDINE DERIV 3A,15- DIHYDROXY-12,13-EPOXYTRICHOTEC-9-EN-8-ONE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8120 | 81.20% |
| Caco-2 | - | 0.6699 | 66.99% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6986 | 69.86% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6110 | 61.10% |
| P-glycoprotein inhibitior | - | 0.7392 | 73.92% |
| P-glycoprotein substrate | - | 0.6715 | 67.15% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.8174 | 81.74% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.8704 | 87.04% |
| CYP2C9 inhibition | - | 0.8414 | 84.14% |
| CYP2C19 inhibition | - | 0.8894 | 88.94% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.8867 | 88.67% |
| CYP2C8 inhibition | - | 0.8555 | 85.55% |
| CYP inhibitory promiscuity | - | 0.8857 | 88.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6975 | 69.75% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | - | 0.6464 | 64.64% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6119 | 61.19% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5757 | 57.57% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6406 | 64.06% |
| Acute Oral Toxicity (c) | I | 0.7797 | 77.97% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | - | 0.5764 | 57.64% |
| Aromatase binding | - | 0.5751 | 57.51% |
| PPAR gamma | + | 0.5749 | 57.49% |
| Honey bee toxicity | - | 0.8250 | 82.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.48% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.95% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.81% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.74% | 96.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.42% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.52% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.15% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
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 | 104759 |
| LOTUS | LTS0097080 |
| wikiData | Q82894911 |