Methyl 3-acetyloxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.02,8.013,19]icosa-13,16,18-triene-16-carboxylate
| Internal ID | aa53e038-e07b-4128-9680-9940202d91bb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 3-acetyloxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.02,8.013,19]icosa-13,16,18-triene-16-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O8/c1-14-11-17-12-19-27(6,36-24(17)15(2)23(31)22(14)25(32)33-8)10-9-18-26(4,5)35-21(30)13-20(28(18,19)7)34-16(3)29/h11,18-20H,9-10,12-13H2,1-8H3 |
| InChI Key | DYUKFMAGTDRGEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O8 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| AKOS040739141 |
![2D Structure of Methyl 3-acetyloxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.02,8.013,19]icosa-13,16,18-triene-16-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca2a6f50-8403-11ee-9cf3-f75e03b7ffb9.jpg "2D Structure of Methyl 3-acetyloxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.02,8.013,19]icosa-13,16,18-triene-16-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.5453 | 54.53% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7710 | 77.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8048 | 80.48% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | + | 0.8239 | 82.39% |
| P-glycoprotein substrate | - | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.6994 | 69.94% |
| CYP2C9 substrate | + | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.7712 | 77.12% |
| CYP2C9 inhibition | - | 0.8780 | 87.80% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.5854 | 58.54% |
| CYP2C8 inhibition | + | 0.7748 | 77.48% |
| CYP inhibitory promiscuity | - | 0.9560 | 95.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7142 | 71.42% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8757 | 87.57% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4648 | 46.48% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5771 | 57.71% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5436 | 54.36% |
| Acute Oral Toxicity (c) | III | 0.4362 | 43.62% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.7202 | 72.02% |
| Thyroid receptor binding | + | 0.6194 | 61.94% |
| Glucocorticoid receptor binding | + | 0.8518 | 85.18% |
| Aromatase binding | + | 0.7011 | 70.11% |
| PPAR gamma | + | 0.7262 | 72.62% |
| Honey bee toxicity | - | 0.8298 | 82.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 98.36% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.88% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.65% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.10% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.56% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.15% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.26% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.18% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.75% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.97% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.37% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.24% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.48% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.24% | 92.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.18% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73239198 |
| LOTUS | LTS0271266 |
| wikiData | Q103818807 |