Methyl 17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
| Internal ID | 4699c427-88a8-4609-aa04-d127fad1c9a9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O8/c1-13(2)17-16-10-9-15(4)20-18(26(6,23(29)32-8)24(30)33-20)19(27)14(3)11-12-25(16,5)34-22(28)21(17)31-7/h9,13-14,16,18,20H,10-12H2,1-8H3 |
| InChI Key | PECJFSSLYKTHRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9b674f90-85b6-11ee-ad72-8783612e426d.jpg "2D Structure of Methyl 17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | - | 0.5155 | 51.55% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7788 | 77.88% |
| P-glycoprotein inhibitior | + | 0.7808 | 78.08% |
| P-glycoprotein substrate | - | 0.5844 | 58.44% |
| CYP3A4 substrate | + | 0.6752 | 67.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9056 | 90.56% |
| CYP3A4 inhibition | - | 0.7169 | 71.69% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.8695 | 86.95% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7028 | 70.28% |
| CYP2C8 inhibition | - | 0.6232 | 62.32% |
| CYP inhibitory promiscuity | - | 0.9245 | 92.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8933 | 89.33% |
| Skin irritation | - | 0.5965 | 59.65% |
| Skin corrosion | - | 0.8690 | 86.90% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3679 | 36.79% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.7919 | 79.19% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | III | 0.3725 | 37.25% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.6332 | 63.32% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.8231 | 82.31% |
| Aromatase binding | + | 0.5984 | 59.84% |
| PPAR gamma | + | 0.6687 | 66.87% |
| Honey bee toxicity | - | 0.7737 | 77.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.04% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.63% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.28% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.20% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.30% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.73% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.85% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.72% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.48% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.82% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.61% | 96.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.50% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.89% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815533 |
| LOTUS | LTS0090441 |
| wikiData | Q104194478 |