Myxotyroside A
| Internal ID | 94288016-30ae-4d9d-a851-d192bdba2c25 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (Z)-15-methyl-N-[(Z)-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]ethenyl]hexadec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H49NO6/c1-23(2)15-13-11-9-7-5-4-6-8-10-12-14-16-27(33)32-22-21-25-17-19-26(20-18-25)38-31-30(36)29(35)28(34)24(3)37-31/h14,16-24,28-31,34-36H,4-13,15H2,1-3H3,(H,32,33)/b16-14-,22-21-/t24-,28-,29+,30+,31-/m0/s1 |
| InChI Key | OEUGFCRAXXFNAR-SRUKPRNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H49NO6 |
| Molecular Weight | 531.70 g/mol |
| Exact Mass | 531.35598828 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| CHEMBL563475 |
| (Z)-15-methyl-N-[(Z)-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]ethenyl]hexadec-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6347 | 63.47% |
| Caco-2 | - | 0.8358 | 83.58% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4761 | 47.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9294 | 92.94% |
| P-glycoprotein inhibitior | + | 0.7123 | 71.23% |
| P-glycoprotein substrate | - | 0.6121 | 61.21% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | + | 0.7896 | 78.96% |
| CYP2C9 inhibition | - | 0.6308 | 63.08% |
| CYP2C19 inhibition | - | 0.5816 | 58.16% |
| CYP2D6 inhibition | - | 0.8278 | 82.78% |
| CYP1A2 inhibition | - | 0.7872 | 78.72% |
| CYP2C8 inhibition | - | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | + | 0.6127 | 61.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7225 | 72.25% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6947 | 69.47% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6863 | 68.63% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8726 | 87.26% |
| Acute Oral Toxicity (c) | III | 0.6450 | 64.50% |
| Estrogen receptor binding | + | 0.6912 | 69.12% |
| Androgen receptor binding | + | 0.5833 | 58.33% |
| Thyroid receptor binding | - | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | + | 0.6117 | 61.17% |
| Aromatase binding | + | 0.5446 | 54.46% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.8484 | 84.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6062 | 60.62% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.19% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.53% | 85.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.45% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.70% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.73% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.64% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.91% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.20% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.37% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.91% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 25210012 |
| LOTUS | LTS0048012 |
| wikiData | Q105190547 |