2-[8-(Acetyloxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethyl acetate
| Internal ID | 2e1b8a78-0339-4a9d-8691-97d32290bbb5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 2-[8-(acetyloxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O4/c1-13(20)22-10-7-16-17-11-15(12-23-14(2)21)19(16,5)9-6-8-18(17,3)4/h11,16-17H,6-10,12H2,1-5H3 |
| InChI Key | WBGWRVSBZUJVHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O4 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[8-(Acetyloxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-8-acetyloxymethyl-155-trimethyl-9-bicyclo421non-7-enylethyl-acetate.jpg "2D Structure of 2-[8-(Acetyloxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.7581 | 75.81% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6920 | 69.20% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5975 | 59.75% |
| P-glycoprotein inhibitior | - | 0.5947 | 59.47% |
| P-glycoprotein substrate | - | 0.8958 | 89.58% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.8778 | 87.78% |
| CYP2C9 inhibition | - | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.8044 | 80.44% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.8352 | 83.52% |
| CYP2C8 inhibition | - | 0.6069 | 60.69% |
| CYP inhibitory promiscuity | - | 0.8364 | 83.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5597 | 55.97% |
| Eye corrosion | - | 0.9567 | 95.67% |
| Eye irritation | - | 0.5101 | 51.01% |
| Skin irritation | - | 0.6494 | 64.94% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4585 | 45.85% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.5946 | 59.46% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5024 | 50.24% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5601 | 56.01% |
| Acute Oral Toxicity (c) | III | 0.5605 | 56.05% |
| Estrogen receptor binding | + | 0.7230 | 72.30% |
| Androgen receptor binding | + | 0.5356 | 53.56% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.6988 | 69.88% |
| Aromatase binding | + | 0.6953 | 69.53% |
| PPAR gamma | - | 0.5941 | 59.41% |
| Honey bee toxicity | - | 0.8104 | 81.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.37% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.84% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
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| PubChem | 162904493 |
| LOTUS | LTS0041760 |
| wikiData | Q104200064 |