5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | 1faed9e9-6ee2-4cf1-8f6f-9d4cc22839e2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h7-8,16,23H,3-6,9-15H2,1-2H3/b8-7- |
| InChI Key | XELCDMYKAGKICS-FPLPWBNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/07/5-ethoxy-2-hydroxy-3-z-8-tridecenyl-14-benzoquinone.jpg "2D Structure of 5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.6041 | 60.41% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9251 | 92.51% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5105 | 51.05% |
| BSEP inhibitior | + | 0.8817 | 88.17% |
| P-glycoprotein inhibitior | - | 0.5611 | 56.11% |
| P-glycoprotein substrate | - | 0.8266 | 82.66% |
| CYP3A4 substrate | + | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.7887 | 78.87% |
| CYP2C19 inhibition | - | 0.7848 | 78.48% |
| CYP2D6 inhibition | - | 0.5842 | 58.42% |
| CYP1A2 inhibition | - | 0.7172 | 71.72% |
| CYP2C8 inhibition | - | 0.7329 | 73.29% |
| CYP inhibitory promiscuity | - | 0.8118 | 81.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9023 | 90.23% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.6452 | 64.52% |
| Skin irritation | - | 0.7001 | 70.01% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4216 | 42.16% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5103 | 51.03% |
| skin sensitisation | - | 0.7361 | 73.61% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8396 | 83.96% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | + | 0.5961 | 59.61% |
| Androgen receptor binding | + | 0.8072 | 80.72% |
| Thyroid receptor binding | - | 0.5059 | 50.59% |
| Glucocorticoid receptor binding | + | 0.6879 | 68.79% |
| Aromatase binding | - | 0.7315 | 73.15% |
| PPAR gamma | + | 0.7470 | 74.70% |
| Honey bee toxicity | - | 0.9335 | 93.35% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7162 | 71.62% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.22% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.84% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.78% | 89.34% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.45% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.01% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.49% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.14% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.78% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.48% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.41% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.02% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.86% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.54% | 83.57% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.00% | 89.63% |
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