[(1R,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate
| Internal ID | a80b6ab3-163c-403f-a039-2a80185da094 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O8/c1-9-5-13-18(7-20,6-12(9)25-10(2)21)17(4)15(26-11(3)22)14(23)16(27-13)19(17)8-24-19/h5,12-16,20,23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19-/m0/s1 |
| InChI Key | UROCTWOJYLMRHO-XERHNWJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O8 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5aceeb00-8587-11ee-9480-2fccf35f1c92.jpg "2D Structure of [(1R,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8788 | 87.88% |
| Caco-2 | - | 0.7165 | 71.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7246 | 72.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.8860 | 88.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5609 | 56.09% |
| P-glycoprotein inhibitior | - | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.7155 | 71.55% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.9030 | 90.30% |
| CYP2C9 inhibition | - | 0.8567 | 85.67% |
| CYP2C19 inhibition | - | 0.8789 | 87.89% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | - | 0.6134 | 61.34% |
| CYP inhibitory promiscuity | - | 0.8708 | 87.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7058 | 70.58% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.6722 | 67.22% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7553 | 75.53% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5580 | 55.80% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8877 | 88.77% |
| Acute Oral Toxicity (c) | I | 0.7953 | 79.53% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.6149 | 61.49% |
| Thyroid receptor binding | + | 0.5618 | 56.18% |
| Glucocorticoid receptor binding | + | 0.6759 | 67.59% |
| Aromatase binding | + | 0.6021 | 60.21% |
| PPAR gamma | + | 0.5952 | 59.52% |
| Honey bee toxicity | - | 0.8102 | 81.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9079 | 90.79% |
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 | 98.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.24% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.04% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.82% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.45% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.34% | 91.24% |
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 | 162976638 |
| LOTUS | LTS0041343 |
| wikiData | Q105277900 |