[12-(Acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylbut-2-enoate
| Internal ID | 94f472d9-d4ea-4d24-8bf9-f5eabea24522 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [12-(acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O8/c1-6-11(2)20(25)28-16-9-12(3)15(24)7-8-22(5)19(30-22)18-17(16)14(21(26)29-18)10-27-13(4)23/h6,12,15-16,18-19,24H,7-10H2,1-5H3 |
| InChI Key | WGMYFLYYIREESS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [12-(Acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a20fff70-8638-11ee-be91-191cd97edda3.jpg "2D Structure of [12-(Acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7937 | 79.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6136 | 61.36% |
| BSEP inhibitior | + | 0.8754 | 87.54% |
| P-glycoprotein inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein substrate | - | 0.6069 | 60.69% |
| CYP3A4 substrate | + | 0.6918 | 69.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.6152 | 61.52% |
| CYP2C9 inhibition | - | 0.6243 | 62.43% |
| CYP2C19 inhibition | - | 0.8975 | 89.75% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.7588 | 75.88% |
| CYP2C8 inhibition | - | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | + | 0.5219 | 52.19% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4888 | 48.88% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6338 | 63.38% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6325 | 63.25% |
| Acute Oral Toxicity (c) | III | 0.4451 | 44.51% |
| Estrogen receptor binding | + | 0.6669 | 66.69% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.8420 | 84.20% |
| Aromatase binding | - | 0.5131 | 51.31% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.5869 | 58.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9656 | 96.56% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.62% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.43% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.34% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.69% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.48% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.45% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.06% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.84% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.83% | 89.63% |
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 | 162892144 |
| LOTUS | LTS0096900 |
| wikiData | Q105304628 |