Methyl 2-acetyloxy-3-(5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl)-4-methylpentanoate
| Internal ID | c0c694b4-49b2-461a-b4fc-b95c10fcb9fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-acetyloxy-3-(5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl)-4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O8/c1-13(2)18(21(23(29)30-7)33-15(4)27)25(6)11-10-24(5)9-8-17(32-14(3)26)16-12-31-20(19(16)24)22(25)28/h12-13,17-18,21H,8-11H2,1-7H3 |
| InChI Key | DUVKCZPWAMKRGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 2-acetyloxy-3-(5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl)-4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/191b2be0-8629-11ee-afe1-b196c9470eba.jpg "2D Structure of Methyl 2-acetyloxy-3-(5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl)-4-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | - | 0.5137 | 51.37% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7038 | 70.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9613 | 96.13% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7146 | 71.46% |
| P-glycoprotein inhibitior | + | 0.8342 | 83.42% |
| P-glycoprotein substrate | - | 0.5830 | 58.30% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.7441 | 74.41% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.6572 | 65.72% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.6278 | 62.78% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6597 | 65.97% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7444 | 74.44% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5019 | 50.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5544 | 55.44% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.3878 | 38.78% |
| Estrogen receptor binding | + | 0.7151 | 71.51% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.7456 | 74.56% |
| Aromatase binding | + | 0.5936 | 59.36% |
| PPAR gamma | + | 0.5578 | 55.78% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.06% | 92.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.91% | 92.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.87% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.25% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.58% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.61% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.40% | 92.88% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.06% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.28% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.69% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.21% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.62% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72963134 |
| LOTUS | LTS0254408 |
| wikiData | Q104166444 |