Methyl 2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
| Internal ID | f66aac86-d3d4-4229-aad1-1fd9690f93e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O6/c1-13(24)29-17-11-16-21(2,3)9-6-10-22(16,4)15-8-7-14(19(25)27-5)18-20(26)28-12-23(15,17)18/h14-18H,6-12H2,1-5H3 |
| InChI Key | IKYGYEXUWNBJNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O6 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5615be80-86da-11ee-9db4-3592cadc1600.jpg "2D Structure of Methyl 2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6774 | 67.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7713 | 77.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9748 | 97.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6224 | 62.24% |
| P-glycoprotein inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein substrate | - | 0.7280 | 72.80% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.8810 | 88.10% |
| CYP2C9 inhibition | - | 0.5776 | 57.76% |
| CYP2C19 inhibition | - | 0.7001 | 70.01% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.9118 | 91.18% |
| CYP2C8 inhibition | + | 0.4449 | 44.49% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6431 | 64.31% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.8886 | 88.86% |
| Skin irritation | - | 0.8235 | 82.35% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7223 | 72.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8033 | 80.33% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7896 | 78.96% |
| Acute Oral Toxicity (c) | III | 0.6299 | 62.99% |
| Estrogen receptor binding | + | 0.9262 | 92.62% |
| Androgen receptor binding | + | 0.6720 | 67.20% |
| Thyroid receptor binding | + | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | + | 0.5848 | 58.48% |
| PPAR gamma | + | 0.7583 | 75.83% |
| Honey bee toxicity | - | 0.7553 | 75.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 | 95.18% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.63% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.75% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.27% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.18% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.98% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.17% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.78% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.72% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.59% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.94% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.23% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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 | 73836054 |
| LOTUS | LTS0068479 |
| wikiData | Q105115023 |