[6,9,12-Trimethyl-12-(3-oxoprop-1-enyl)-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate
| Internal ID | cf3f3c77-baf0-48a9-a8a6-841db2b39755 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [6,9,12-trimethyl-12-(3-oxoprop-1-enyl)-3-(2-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)C=CC=O)C |
| SMILES (Isomeric) | CC1CC2C(COC(C3C2C(C1OC(=O)C)C(O3)CC(=O)C)(C)C=CC=O)C |
| InChI | InChI=1S/C22H32O6/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/h6-8,12-13,16-21H,9-11H2,1-5H3 |
| InChI Key | IZBLVPXRSYOQND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6,9,12-Trimethyl-12-(3-oxoprop-1-enyl)-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5cb5cea0-8550-11ee-b0a4-9d9c7be3289b.jpg "2D Structure of [6,9,12-Trimethyl-12-(3-oxoprop-1-enyl)-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.5456 | 54.56% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6937 | 69.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6015 | 60.15% |
| P-glycoprotein inhibitior | + | 0.7087 | 70.87% |
| P-glycoprotein substrate | - | 0.6006 | 60.06% |
| CYP3A4 substrate | + | 0.6638 | 66.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9010 | 90.10% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.8895 | 88.95% |
| CYP2C8 inhibition | - | 0.6522 | 65.22% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.7092 | 70.92% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4078 | 40.78% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5173 | 51.73% |
| skin sensitisation | - | 0.7168 | 71.68% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6389 | 63.89% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.8705 | 87.05% |
| Androgen receptor binding | + | 0.5457 | 54.57% |
| Thyroid receptor binding | + | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | + | 0.6710 | 67.10% |
| Aromatase binding | + | 0.6539 | 65.39% |
| PPAR gamma | + | 0.6221 | 62.21% |
| Honey bee toxicity | - | 0.6180 | 61.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.64% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.71% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.95% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.54% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.97% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.41% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.80% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.30% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162975157 |
| LOTUS | LTS0179496 |
| wikiData | Q105123101 |