[11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate
| Internal ID | e0ca14bc-a769-4051-9859-15e5019390c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate |
| SMILES (Canonical) | CCCCCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C |
| SMILES (Isomeric) | CCCCCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C |
| InChI | InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3 |
| InChI Key | NTQOBLPQKXJXCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O9 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ba302ac0-8741-11ee-8833-658dd9e737ce.jpg "2D Structure of [11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | - | 0.6497 | 64.97% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7527 | 75.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | + | 0.7789 | 77.89% |
| P-glycoprotein substrate | + | 0.5223 | 52.23% |
| CYP3A4 substrate | + | 0.6785 | 67.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.8742 | 87.42% |
| CYP2C9 inhibition | - | 0.8510 | 85.10% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.8310 | 83.10% |
| CYP2C8 inhibition | + | 0.6021 | 60.21% |
| CYP inhibitory promiscuity | - | 0.8755 | 87.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.5276 | 52.76% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4165 | 41.65% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8925 | 89.25% |
| Acute Oral Toxicity (c) | I | 0.6571 | 65.71% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.6280 | 62.80% |
| Thyroid receptor binding | - | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.8352 | 83.52% |
| Aromatase binding | + | 0.6943 | 69.43% |
| PPAR gamma | + | 0.7055 | 70.55% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6263 | 62.63% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.68% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.22% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.38% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.47% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.79% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.57% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.38% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.97% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.28% | 98.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.64% | 94.80% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.95% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
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 | 14446335 |
| LOTUS | LTS0190382 |
| wikiData | Q104180003 |