Ethyl 2-(2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl)prop-2-enoate
| Internal ID | ae844563-3763-4678-af82-1d268df191bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | ethyl 2-(2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O7/c1-7-28-21(26)15(2)17-8-11-22(4,27)18-9-12-23(5,30-18)19(29-16(3)25)10-13-24(6)20(14-17)31-24/h17-20,27H,2,7-14H2,1,3-6H3 |
| InChI Key | QBSDPJHIJCCDHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O7 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Ethyl 2-(2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/32cb3930-7f39-11ee-9830-21fef66af1d9.jpg "2D Structure of Ethyl 2-(2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6114 | 61.14% |
| BSEP inhibitior | + | 0.7806 | 78.06% |
| P-glycoprotein inhibitior | - | 0.4576 | 45.76% |
| P-glycoprotein substrate | - | 0.7550 | 75.50% |
| CYP3A4 substrate | + | 0.7146 | 71.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | + | 0.7625 | 76.25% |
| CYP2C9 inhibition | - | 0.6157 | 61.57% |
| CYP2C19 inhibition | - | 0.7679 | 76.79% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.7110 | 71.10% |
| CYP2C8 inhibition | + | 0.4729 | 47.29% |
| CYP inhibitory promiscuity | - | 0.8857 | 88.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5617 | 56.17% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | + | 0.5265 | 52.65% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4809 | 48.09% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5184 | 51.84% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6922 | 69.22% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | + | 0.8577 | 85.77% |
| Androgen receptor binding | + | 0.5725 | 57.25% |
| Thyroid receptor binding | + | 0.5984 | 59.84% |
| Glucocorticoid receptor binding | + | 0.8037 | 80.37% |
| Aromatase binding | + | 0.7692 | 76.92% |
| PPAR gamma | + | 0.6831 | 68.31% |
| Honey bee toxicity | - | 0.7135 | 71.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.94% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.41% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.30% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.72% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.38% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.17% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.04% | 89.63% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.33% | 95.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.84% | 97.79% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.17% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.12% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.24% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.31% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.05% | 91.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.79% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.26% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74376468 |
| LOTUS | LTS0040535 |
| wikiData | Q105217979 |