17-Ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one
| Internal ID | 2114e2f0-68de-43ba-a54f-e9040c75e79d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-15)13(14)10-8-6-4-3-5-7-9-11-17(19)20-16/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3 |
| InChI Key | QSWIYENAXAFSAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/17-ethyl-1318-dioxatricyclo12400216octadeca-36-dien-12-one.jpg "2D Structure of 17-Ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7680 | 76.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4775 | 47.75% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5456 | 54.56% |
| P-glycoprotein inhibitior | - | 0.7316 | 73.16% |
| P-glycoprotein substrate | - | 0.8199 | 81.99% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 0.8287 | 82.87% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.6862 | 68.62% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.6093 | 60.93% |
| CYP2C8 inhibition | - | 0.8271 | 82.71% |
| CYP inhibitory promiscuity | - | 0.7942 | 79.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5758 | 57.58% |
| Eye corrosion | - | 0.8453 | 84.53% |
| Eye irritation | - | 0.8748 | 87.48% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3873 | 38.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7074 | 70.74% |
| skin sensitisation | - | 0.6161 | 61.61% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7872 | 78.72% |
| Acute Oral Toxicity (c) | III | 0.7189 | 71.89% |
| Estrogen receptor binding | - | 0.5891 | 58.91% |
| Androgen receptor binding | - | 0.7929 | 79.29% |
| Thyroid receptor binding | - | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | - | 0.6182 | 61.82% |
| Aromatase binding | - | 0.7558 | 75.58% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7682 | 76.82% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7530 | 75.30% |
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 | 98.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.03% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.16% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72965869 |
| LOTUS | LTS0247864 |
| wikiData | Q105227460 |