[(1R,3S,5S,8S,10S,12R,13R)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
| Internal ID | 1e4b7034-8558-44c1-8ca5-2ce573e41550 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,3S,5S,8S,10S,12R,13R)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C(O2)CCC3(C(O3)CC4CC(=O)C(=C)C1C4(C)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@]2([C@@H](O2)CC[C@]3([C@@H](O3)C[C@@H]4CC(=O)C(=C)[C@H]1C4(C)C)C)C |
| InChI | InChI=1S/C22H32O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h14,16-19H,1,7-11H2,2-6H3/t14-,16+,17-,18-,19+,21-,22-/m0/s1 |
| InChI Key | HNPAHGHFONBTLV-RMWXWZAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,8S,10S,12R,13R)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5dae0390-8053-11ee-b010-fdcf1ece2ace.jpg "2D Structure of [(1R,3S,5S,8S,10S,12R,13R)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.5874 | 58.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7243 | 72.43% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.8357 | 83.57% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4613 | 46.13% |
| P-glycoprotein inhibitior | - | 0.5171 | 51.71% |
| P-glycoprotein substrate | - | 0.6817 | 68.17% |
| CYP3A4 substrate | + | 0.6718 | 67.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.5898 | 58.98% |
| CYP2C9 inhibition | - | 0.7802 | 78.02% |
| CYP2C19 inhibition | - | 0.7690 | 76.90% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | + | 0.5086 | 50.86% |
| CYP2C8 inhibition | - | 0.7290 | 72.90% |
| CYP inhibitory promiscuity | - | 0.9419 | 94.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.6263 | 62.63% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8530 | 85.30% |
| Skin irritation | - | 0.5260 | 52.60% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.7523 | 75.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6266 | 62.66% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5688 | 56.88% |
| skin sensitisation | - | 0.5869 | 58.69% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6662 | 66.62% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | - | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | + | 0.7692 | 76.92% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.6203 | 62.03% |
| Honey bee toxicity | - | 0.6711 | 67.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.17% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.29% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.09% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.84% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.78% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.26% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.78% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.77% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
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 | 163054462 |
| LOTUS | LTS0097712 |
| wikiData | Q105030999 |