(5,9,13-Trimethyl-18-methylidene-14,17-dioxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-9-yl) acetate
| Internal ID | cf597aac-8b06-4696-a785-689e4131d667 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | (5,9,13-trimethyl-18-methylidene-14,17-dioxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-9-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-13-8-6-9-21(4,27-15(3)23)10-7-11-22(5)17(28-22)12-16-14(2)20(25)26-19(16)18(13)24/h7,10,13,16-17,19H,2,6,8-9,11-12H2,1,3-5H3 |
| InChI Key | DIHRMBHCZSHQKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5,9,13-Trimethyl-18-methylidene-14,17-dioxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/88f124b0-81f6-11ee-9964-abba0b89dd75.jpg "2D Structure of (5,9,13-Trimethyl-18-methylidene-14,17-dioxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.5828 | 58.28% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6737 | 67.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | + | 0.6237 | 62.37% |
| P-glycoprotein substrate | - | 0.6403 | 64.03% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.6780 | 67.80% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.8309 | 83.09% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | + | 0.6469 | 64.69% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9295 | 92.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.5509 | 55.09% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.7208 | 72.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5910 | 59.10% |
| Acute Oral Toxicity (c) | III | 0.6106 | 61.06% |
| Estrogen receptor binding | + | 0.7791 | 77.91% |
| Androgen receptor binding | + | 0.5719 | 57.19% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.7782 | 77.82% |
| Aromatase binding | + | 0.6254 | 62.54% |
| PPAR gamma | + | 0.5681 | 56.81% |
| Honey bee toxicity | - | 0.7835 | 78.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.61% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.13% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.43% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.23% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.22% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.27% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.33% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837278 |
| LOTUS | LTS0066117 |
| wikiData | Q104981369 |