(4,8,12,16-Tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl) acetate
| Internal ID | 61c11e4c-61cc-416d-9da6-6e2a7c362ec3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl) acetate |
| SMILES (Canonical) | CC1C2CC3=C(C(=O)OC34C=C(C(O4)CC(C2(C=CC1=O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC1C2CC3=C(C(=O)OC34C=C(C(O4)CC(C2(C=CC1=O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C22H26O6/c1-11-10-22-16(13(3)20(25)28-22)8-15-12(2)17(24)6-7-21(15,5)19(26-14(4)23)9-18(11)27-22/h6-7,10,12,15,18-19H,8-9H2,1-5H3 |
| InChI Key | AUOMMFOGAUIRHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4,8,12,16-Tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/937c0860-855e-11ee-b698-6752fc2c159d.jpg "2D Structure of (4,8,12,16-Tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7317 | 73.17% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.8536 | 85.36% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8346 | 83.46% |
| P-glycoprotein inhibitior | + | 0.7638 | 76.38% |
| P-glycoprotein substrate | - | 0.5229 | 52.29% |
| CYP3A4 substrate | + | 0.7146 | 71.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8014 | 80.14% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | - | 0.7179 | 71.79% |
| CYP2C8 inhibition | + | 0.5274 | 52.74% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8925 | 89.25% |
| Carcinogenicity (trinary) | Non-required | 0.4608 | 46.08% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.5341 | 53.41% |
| Skin corrosion | - | 0.8408 | 84.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7740 | 77.40% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5722 | 57.22% |
| skin sensitisation | - | 0.6646 | 66.46% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6214 | 62.14% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.8642 | 86.42% |
| Androgen receptor binding | + | 0.6871 | 68.71% |
| Thyroid receptor binding | + | 0.6390 | 63.90% |
| Glucocorticoid receptor binding | + | 0.8619 | 86.19% |
| Aromatase binding | + | 0.6835 | 68.35% |
| PPAR gamma | + | 0.7931 | 79.31% |
| Honey bee toxicity | - | 0.7231 | 72.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.77% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.23% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.35% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.65% | 94.80% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.43% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.44% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 100.00% |
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 | 73818036 |
| LOTUS | LTS0226184 |
| wikiData | Q104919071 |