[(1R,2R,3R,7R,10R,11S,12S)-11-acetyloxy-3,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
| Internal ID | e9fe4b08-d805-44eb-a2a4-97e957d06d9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,2R,3R,7R,10R,11S,12S)-11-acetyloxy-3,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O8/c1-9-5-12(22)18(7-24-10(2)20)13(6-9)27-16-14(23)15(26-11(3)21)17(18,4)19(16)8-25-19/h6,12-16,22-23H,5,7-8H2,1-4H3/t12-,13-,14-,15-,16?,17+,18+,19+/m1/s1 |
| InChI Key | DXOMWDQITCLYBJ-APGRAWSPSA-N |
| Popularity | 0 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 | -0.80 |
| 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,3R,7R,10R,11S,12S)-11-acetyloxy-3,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ed847d20-7fc4-11ee-806f-7723468d438e.jpg "2D Structure of [(1R,2R,3R,7R,10R,11S,12S)-11-acetyloxy-3,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9329 | 93.29% |
| Caco-2 | - | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7198 | 71.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5301 | 53.01% |
| P-glycoprotein inhibitior | - | 0.6786 | 67.86% |
| P-glycoprotein substrate | - | 0.6818 | 68.18% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.7939 | 79.39% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.8768 | 87.68% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.8841 | 88.41% |
| CYP2C8 inhibition | - | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.9382 | 93.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9008 | 90.08% |
| Skin irritation | - | 0.5863 | 58.63% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7026 | 70.26% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7066 | 70.66% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8719 | 87.19% |
| Acute Oral Toxicity (c) | I | 0.8220 | 82.20% |
| Estrogen receptor binding | + | 0.8543 | 85.43% |
| Androgen receptor binding | + | 0.6496 | 64.96% |
| Thyroid receptor binding | + | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | + | 0.6108 | 61.08% |
| Aromatase binding | - | 0.5707 | 57.07% |
| PPAR gamma | + | 0.5842 | 58.42% |
| Honey bee toxicity | - | 0.8066 | 80.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 98.51% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.14% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.65% | 94.80% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.61% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.91% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.72% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.17% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.14% | 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 | 163190200 |
| LOTUS | LTS0269782 |
| wikiData | Q104991112 |