2-(1,5,5-Trimethyl-3-oxo-2-bicyclo[5.1.0]octanyl)ethyl acetate
| Internal ID | 4e4b4553-1e14-49a5-9aea-9da556e78a7e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-(1,5,5-trimethyl-3-oxo-2-bicyclo[5.1.0]octanyl)ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-10(16)18-6-5-12-13(17)9-14(2,3)7-11-8-15(11,12)4/h11-12H,5-9H2,1-4H3 |
| InChI Key | YRRVHASZFWNZLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(1,5,5-Trimethyl-3-oxo-2-bicyclo[5.1.0]octanyl)ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-155-trimethyl-3-oxo-2-bicyclo510octanylethyl-acetate.jpg "2D Structure of 2-(1,5,5-Trimethyl-3-oxo-2-bicyclo[5.1.0]octanyl)ethyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8430 | 84.30% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7567 | 75.67% |
| P-glycoprotein inhibitior | - | 0.8427 | 84.27% |
| P-glycoprotein substrate | - | 0.8944 | 89.44% |
| CYP3A4 substrate | + | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.7290 | 72.90% |
| CYP2C19 inhibition | - | 0.8349 | 83.49% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | - | 0.9029 | 90.29% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9400 | 94.00% |
| Eye irritation | - | 0.5346 | 53.46% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.6765 | 67.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4186 | 41.86% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.5417 | 54.17% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5719 | 57.19% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | - | 0.6388 | 63.88% |
| Androgen receptor binding | - | 0.5969 | 59.69% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | - | 0.5541 | 55.41% |
| Aromatase binding | - | 0.7347 | 73.47% |
| PPAR gamma | - | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.11% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.05% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.78% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.10% | 94.33% |
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| PubChem | 73836875 |
| LOTUS | LTS0169155 |
| wikiData | Q105353033 |