Dothiorelone J
| Internal ID | 996a0f5f-9af1-4520-9996-ac6bf135b0b6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | ethyl 2-[3,5-dihydroxy-2-(6-hydroxyhexanoyl)phenyl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O6/c1-2-22-15(21)9-11-8-12(18)10-14(20)16(11)13(19)6-4-3-5-7-17/h8,10,17-18,20H,2-7,9H2,1H3 |
| InChI Key | IAXJSUZCRGYJFV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9194 | 91.94% |
| Caco-2 | + | 0.5768 | 57.68% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9295 | 92.95% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6396 | 63.96% |
| P-glycoprotein inhibitior | - | 0.9196 | 91.96% |
| P-glycoprotein substrate | - | 0.9043 | 90.43% |
| CYP3A4 substrate | + | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 0.5919 | 59.19% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.6763 | 67.63% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.6249 | 62.49% |
| CYP2C8 inhibition | + | 0.5573 | 55.73% |
| CYP inhibitory promiscuity | - | 0.9128 | 91.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7381 | 73.81% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | + | 0.6913 | 69.13% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4178 | 41.78% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | + | 0.5450 | 54.50% |
| skin sensitisation | - | 0.8000 | 80.00% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4923 | 49.23% |
| Acute Oral Toxicity (c) | III | 0.7649 | 76.49% |
| Estrogen receptor binding | + | 0.8087 | 80.87% |
| Androgen receptor binding | + | 0.5298 | 52.98% |
| Thyroid receptor binding | - | 0.6555 | 65.55% |
| Glucocorticoid receptor binding | + | 0.6797 | 67.97% |
| Aromatase binding | + | 0.6306 | 63.06% |
| PPAR gamma | + | 0.7039 | 70.39% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5390 | 53.90% |
| Fish aquatic toxicity | + | 0.9447 | 94.47% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.20% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.59% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.61% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.77% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.30% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.07% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588202 |
| LOTUS | LTS0240799 |
| wikiData | Q104168579 |