(10,11-Diacetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate
| Internal ID | 2bd02c98-c558-4610-8f18-e4dbb7e95d25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (10,11-diacetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate |
| SMILES (Canonical) | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C |
| SMILES (Isomeric) | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C |
| InChI | InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3 |
| InChI Key | YWQOKOBRSAAKTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (10,11-Diacetyloxy-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/2023/11/685d25e0-8185-11ee-9329-bfb03073f360.jpg "2D Structure of (10,11-Diacetyloxy-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 | + | 0.9582 | 95.82% |
| Caco-2 | + | 0.6421 | 64.21% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7300 | 73.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6453 | 64.53% |
| P-glycoprotein inhibitior | + | 0.6552 | 65.52% |
| P-glycoprotein substrate | - | 0.8108 | 81.08% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.9232 | 92.32% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.8412 | 84.12% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.7203 | 72.03% |
| CYP2C8 inhibition | - | 0.6282 | 62.82% |
| CYP inhibitory promiscuity | - | 0.8101 | 81.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8600 | 86.00% |
| Skin irritation | - | 0.6213 | 62.13% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4804 | 48.04% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6465 | 64.65% |
| skin sensitisation | - | 0.8025 | 80.25% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6573 | 65.73% |
| Acute Oral Toxicity (c) | I | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.8465 | 84.65% |
| Androgen receptor binding | + | 0.6509 | 65.09% |
| Thyroid receptor binding | + | 0.6403 | 64.03% |
| Glucocorticoid receptor binding | + | 0.6930 | 69.30% |
| Aromatase binding | - | 0.4923 | 49.23% |
| PPAR gamma | + | 0.7661 | 76.61% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.00% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.62% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 84.73% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.44% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4212745 |
| LOTUS | LTS0238782 |
| wikiData | Q105367078 |