Ethyl 2,4-dihydroxy-6-(8-hydroxynonyl)benzoate
| Internal ID | 95c1b6df-7198-4558-aae8-e339614eb8fe |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | ethyl 2,4-dihydroxy-6-(8-hydroxynonyl)benzoate |
| SMILES (Canonical) | CCOC(=O)C1=C(C=C(C=C1O)O)CCCCCCCC(C)O |
| SMILES (Isomeric) | CCOC(=O)C1=C(C=C(C=C1O)O)CCCCCCCC(C)O |
| InChI | InChI=1S/C18H28O5/c1-3-23-18(22)17-14(11-15(20)12-16(17)21)10-8-6-4-5-7-9-13(2)19/h11-13,19-21H,3-10H2,1-2H3 |
| InChI Key | LGROJUAGVKMWFB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.5242 | 52.42% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9301 | 93.01% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9454 | 94.54% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8542 | 85.42% |
| BSEP inhibitior | - | 0.6362 | 63.62% |
| P-glycoprotein inhibitior | - | 0.8083 | 80.83% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.5940 | 59.40% |
| CYP2C9 substrate | - | 0.6227 | 62.27% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | + | 0.5572 | 55.72% |
| CYP2C9 inhibition | - | 0.7525 | 75.25% |
| CYP2C19 inhibition | - | 0.7167 | 71.67% |
| CYP2D6 inhibition | - | 0.8468 | 84.68% |
| CYP1A2 inhibition | + | 0.5716 | 57.16% |
| CYP2C8 inhibition | - | 0.6291 | 62.91% |
| CYP inhibitory promiscuity | - | 0.7842 | 78.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7477 | 74.77% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.7272 | 72.72% |
| Skin irritation | - | 0.7324 | 73.24% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3650 | 36.50% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | + | 0.8609 | 86.09% |
| Androgen receptor binding | + | 0.7411 | 74.11% |
| Thyroid receptor binding | + | 0.6486 | 64.86% |
| Glucocorticoid receptor binding | + | 0.6811 | 68.11% |
| Aromatase binding | + | 0.5381 | 53.81% |
| PPAR gamma | + | 0.7680 | 76.80% |
| Honey bee toxicity | - | 0.9038 | 90.38% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6263 | 62.63% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 97.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.15% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.41% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.21% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.72% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.00% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.43% | 96.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.85% | 85.31% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.49% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.70% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.35% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.35% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.13% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.75% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.34% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.20% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155513306 |
| LOTUS | LTS0058978 |
| wikiData | Q104170931 |