[2-(Acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
| Internal ID | 35ea0378-bf1b-49da-b417-c9c894061341 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [2-(acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O8/c1-15-9-10-24(13-30-17(3)27)20(11-15)32-21-12-19(23(24,4)25(21)14-31-25)33-22(29)8-6-5-7-18(28)16(2)26/h5-8,11,16,18-21,26,28H,9-10,12-14H2,1-4H3 |
| InChI Key | FFJSMYMACVZXPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2-(Acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/6884e790-81ba-11ee-a566-8b56c4707d39.jpg "2D Structure of [2-(Acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8550 | 85.50% |
| Caco-2 | - | 0.6655 | 66.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8026 | 80.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8045 | 80.45% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.8199 | 81.99% |
| P-glycoprotein inhibitior | + | 0.6737 | 67.37% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.8798 | 87.98% |
| CYP2C19 inhibition | - | 0.9012 | 90.12% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.8122 | 81.22% |
| CYP2C8 inhibition | + | 0.6243 | 62.43% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6149 | 61.49% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.5906 | 59.06% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7712 | 77.12% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5566 | 55.66% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4870 | 48.70% |
| Acute Oral Toxicity (c) | I | 0.6551 | 65.51% |
| Estrogen receptor binding | + | 0.8872 | 88.72% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | + | 0.8200 | 82.00% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.7063 | 70.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 98.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.83% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.98% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.50% | 97.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.85% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.72% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.49% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.81% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.08% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.04% | 100.00% |
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 | 162949047 |
| LOTUS | LTS0173393 |
| wikiData | Q103818959 |