(6,9-Dimethyl-4,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-3-yl) acetate
| Internal ID | 1485e9f4-06cd-46e3-8540-585171de6028 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6,9-dimethyl-4,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-11(2)15-18(25)20(27-12(3)23)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,15,17,19-20H,6-10H2,1-5H3 |
| InChI Key | XQIBTIXDSJXXGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6,9-Dimethyl-4,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/611d8c50-8534-11ee-823e-bb8943d8c638.jpg "2D Structure of (6,9-Dimethyl-4,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.7204 | 72.04% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8223 | 82.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8841 | 88.41% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5702 | 57.02% |
| P-glycoprotein inhibitior | + | 0.7131 | 71.31% |
| P-glycoprotein substrate | - | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9049 | 90.49% |
| CYP3A4 inhibition | - | 0.8796 | 87.96% |
| CYP2C9 inhibition | - | 0.6596 | 65.96% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.6161 | 61.61% |
| CYP2C8 inhibition | - | 0.7462 | 74.62% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5476 | 54.76% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.8699 | 86.99% |
| Skin irritation | - | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5328 | 53.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3812 | 38.12% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8258 | 82.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5689 | 56.89% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.8062 | 80.62% |
| Androgen receptor binding | + | 0.5954 | 59.54% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.7691 | 76.91% |
| Aromatase binding | + | 0.5694 | 56.94% |
| PPAR gamma | + | 0.6560 | 65.60% |
| Honey bee toxicity | - | 0.5937 | 59.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 97.75% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.76% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.76% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.07% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.29% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.00% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.91% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.09% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.97% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.20% | 98.59% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.17% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.12% | 97.09% |
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 | 72501594 |
| LOTUS | LTS0154289 |
| wikiData | Q104201247 |