[9-(2-Hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate
| Internal ID | 8fc2bc27-ad8c-4d05-864e-563da2b3f6b6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-12(19)20-11-13-10-15-14(6-9-18)17(13,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3 |
| InChI Key | LLLYJWVDWHLDLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [9-(2-Hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9-2-hydroxyethyl-226-trimethyl-7-bicyclo421non-7-enylmethyl-acetate.jpg "2D Structure of [9-(2-Hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.8638 | 86.38% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5278 | 52.78% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9053 | 90.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6030 | 60.30% |
| P-glycoprotein inhibitior | - | 0.8418 | 84.18% |
| P-glycoprotein substrate | - | 0.9009 | 90.09% |
| CYP3A4 substrate | + | 0.6104 | 61.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.8487 | 84.87% |
| CYP2C9 inhibition | - | 0.7952 | 79.52% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | - | 0.6163 | 61.63% |
| CYP inhibitory promiscuity | - | 0.9156 | 91.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.9597 | 95.97% |
| Eye irritation | - | 0.6371 | 63.71% |
| Skin irritation | - | 0.6234 | 62.34% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6429 | 64.29% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.5531 | 55.31% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5976 | 59.76% |
| Acute Oral Toxicity (c) | III | 0.7079 | 70.79% |
| Estrogen receptor binding | - | 0.6171 | 61.71% |
| Androgen receptor binding | - | 0.5508 | 55.08% |
| Thyroid receptor binding | + | 0.5813 | 58.13% |
| Glucocorticoid receptor binding | + | 0.6849 | 68.49% |
| Aromatase binding | + | 0.6910 | 69.10% |
| PPAR gamma | - | 0.7280 | 72.80% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6805 | 68.05% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 97.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.22% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.96% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.53% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.00% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.79% | 97.09% |
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| PubChem | 162873988 |
| LOTUS | LTS0275433 |
| wikiData | Q104171061 |