15-Deacetylcalonectrin
| Internal ID | 96657ae2-fd51-46c2-8f66-5d52d01eb220 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,2R,7R,9R,10R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1 |
| InChI Key | DFPPNUOWRKIOKO-KWRZAIAESA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 15-Deacetylcalonectrin |
| 15-Desacetylcalonectrin |
| UNII-95N97KTI8K |
| 95N97KTI8K |
| 38818-66-5 |
| (3alpha)-12,13-Epoxytrichothec-9-ene-3,15-diol 3-acetate |
| Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 3-acetate, (3alpha)- |
| (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate |
| 15-O-deacetylcalonectrin |
| Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 3-acetate, (3.alpha.)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9240 | 92.40% |
| Caco-2 | + | 0.7569 | 75.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7586 | 75.86% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8526 | 85.26% |
| OATP1B3 inhibitior | + | 0.8842 | 88.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | - | 0.4720 | 47.20% |
| P-glycoprotein inhibitior | - | 0.8295 | 82.95% |
| P-glycoprotein substrate | - | 0.7930 | 79.30% |
| CYP3A4 substrate | + | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.9200 | 92.00% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.8403 | 84.03% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.8088 | 80.88% |
| CYP2C8 inhibition | - | 0.6634 | 66.34% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.5971 | 59.71% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6090 | 60.90% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5579 | 55.79% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6603 | 66.03% |
| Acute Oral Toxicity (c) | I | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.7296 | 72.96% |
| Thyroid receptor binding | + | 0.6539 | 65.39% |
| Glucocorticoid receptor binding | - | 0.4837 | 48.37% |
| Aromatase binding | - | 0.5396 | 53.96% |
| PPAR gamma | + | 0.6225 | 62.25% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9546 | 95.46% |
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 | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.92% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.14% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.97% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.14% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
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 | 14733839 |
| LOTUS | LTS0270458 |
| wikiData | Q27271802 |