[9-Methyl-10-oxo-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate
| Internal ID | 7827dcf5-2dd1-42e1-a0bd-7509d80adbf7 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | [9-methyl-10-oxo-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h12,14,17,19-20H,6-11H2,1-5H3 |
| InChI Key | LYEXPFKXURJWNG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [9-Methyl-10-oxo-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ff127f0-838a-11ee-b50f-31d3d1bf2aa7.jpg "2D Structure of [9-Methyl-10-oxo-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6340 | 63.40% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7996 | 79.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | - | 0.3381 | 33.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5771 | 57.71% |
| P-glycoprotein inhibitior | + | 0.5800 | 58.00% |
| P-glycoprotein substrate | - | 0.7087 | 70.87% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6170 | 61.70% |
| CYP2C9 inhibition | - | 0.7124 | 71.24% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.6993 | 69.93% |
| CYP2C8 inhibition | - | 0.7217 | 72.17% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.7232 | 72.32% |
| Skin irritation | - | 0.6133 | 61.33% |
| Skin corrosion | - | 0.8924 | 89.24% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6816 | 68.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7504 | 75.04% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6306 | 63.06% |
| Acute Oral Toxicity (c) | III | 0.4415 | 44.15% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.7796 | 77.96% |
| Thyroid receptor binding | + | 0.6435 | 64.35% |
| Glucocorticoid receptor binding | + | 0.6472 | 64.72% |
| Aromatase binding | - | 0.6254 | 62.54% |
| PPAR gamma | + | 0.6710 | 67.10% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.39% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.06% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.55% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.23% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.34% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.30% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.05% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.64% | 91.07% |
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 | 14759842 |
| LOTUS | LTS0150384 |
| wikiData | Q105159272 |