17-Ethyl-8,16-dihydroxy-4,6,10-trimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
| Internal ID | b916eabe-d347-4593-90d9-53cea442b26b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 17-ethyl-8,16-dihydroxy-4,6,10-trimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-5-13-17-9-15(22)11(2)8-16(23)19-12(3)10-21(4,27-19)7-6-14(18(13)24)20(25)26-17/h11-13,16-17,19,23-24H,5-10H2,1-4H3 |
| InChI Key | WHJYUMSXIZMUHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Ethyl-8,16-dihydroxy-4,6,10-trimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/885dd4f0-8533-11ee-8f32-1d90b903701d.jpg "2D Structure of 17-Ethyl-8,16-dihydroxy-4,6,10-trimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.6451 | 64.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8081 | 80.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5650 | 56.50% |
| P-glycoprotein inhibitior | - | 0.6245 | 62.45% |
| P-glycoprotein substrate | - | 0.5879 | 58.79% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | + | 0.6605 | 66.05% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.8197 | 81.97% |
| CYP2C8 inhibition | - | 0.6360 | 63.60% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4403 | 44.03% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | + | 0.7147 | 71.47% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5180 | 51.80% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6676 | 66.76% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4896 | 48.96% |
| Acute Oral Toxicity (c) | II | 0.3668 | 36.68% |
| Estrogen receptor binding | + | 0.6927 | 69.27% |
| Androgen receptor binding | + | 0.7029 | 70.29% |
| Thyroid receptor binding | - | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.5231 | 52.31% |
| PPAR gamma | - | 0.5286 | 52.86% |
| Honey bee toxicity | - | 0.7782 | 77.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.16% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.86% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.81% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.87% | 97.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.63% | 91.49% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.75% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.85% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062639 |
| LOTUS | LTS0027738 |
| wikiData | Q104200225 |