[6,9,12-Trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate
| Internal ID | 8132bb4f-76b6-4f88-a4f0-b811f7cffc23 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [6,9,12-trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate |
| SMILES (Canonical) | CC1CC2C(COC(C3C2C(C1OC(=O)C)C(O3)CC(=O)C)(C)CCC=O)C |
| SMILES (Isomeric) | CC1CC2C(COC(C3C2C(C1OC(=O)C)C(O3)CC(=O)C)(C)CCC=O)C |
| InChI | InChI=1S/C22H34O6/c1-12-9-16-13(2)11-26-22(5,7-6-8-23)21-18(16)19(20(12)27-15(4)25)17(28-21)10-14(3)24/h8,12-13,16-21H,6-7,9-11H2,1-5H3 |
| InChI Key | JCKGLZCOLJWKSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [6,9,12-Trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d011ce0-8444-11ee-9359-2758eb198337.jpg "2D Structure of [6,9,12-Trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7700 | 77.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6072 | 60.72% |
| P-glycoprotein inhibitior | + | 0.6549 | 65.49% |
| P-glycoprotein substrate | - | 0.6121 | 61.21% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9086 | 90.86% |
| CYP2C9 inhibition | - | 0.8878 | 88.78% |
| CYP2C19 inhibition | - | 0.8830 | 88.30% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.8637 | 86.37% |
| CYP2C8 inhibition | - | 0.7373 | 73.73% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5135 | 51.35% |
| skin sensitisation | - | 0.8824 | 88.24% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6642 | 66.42% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.8718 | 87.18% |
| Androgen receptor binding | + | 0.5324 | 53.24% |
| Thyroid receptor binding | + | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.6444 | 64.44% |
| Aromatase binding | + | 0.6426 | 64.26% |
| PPAR gamma | + | 0.6797 | 67.97% |
| Honey bee toxicity | - | 0.5519 | 55.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9615 | 96.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.16% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.74% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.27% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.42% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.61% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.64% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.80% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.05% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.22% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.14% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.13% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163040826 |
| LOTUS | LTS0175403 |
| wikiData | Q105124881 |