(Z)-N-[(Z)-2-[4-[(3R)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyphenyl]ethenyl]-15-methylhexadec-2-enamide
| Internal ID | c1c28c72-3eba-443e-b66b-fdc051e4483d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (Z)-N-[(Z)-2-[4-[(3R)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyphenyl]ethenyl]-15-methylhexadec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H51NO5/c1-24(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(34)33-23-22-27-18-20-28(21-19-27)38-32-25(3)30(35)31(36)26(4)37-32/h15,17-26,30-32,35-36H,5-14,16H2,1-4H3,(H,33,34)/b17-15-,23-22-/t25-,26?,30?,31?,32?/m1/s1 |
| InChI Key | YTUQPSVNRSJLTH-ZGIWCDICSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H51NO5 |
| Molecular Weight | 529.70 g/mol |
| Exact Mass | 529.37672373 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (Z)-N-[(Z)-2-[4-[(3R)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyphenyl]ethenyl]-15-methylhexadec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/a27fa620-803b-11ee-b661-556d4ef74b8d.jpg "2D Structure of (Z)-N-[(Z)-2-[4-[(3R)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyphenyl]ethenyl]-15-methylhexadec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7864 | 78.64% |
| Caco-2 | - | 0.8075 | 80.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4593 | 45.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | + | 0.7693 | 76.93% |
| P-glycoprotein substrate | - | 0.5612 | 56.12% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | + | 0.7637 | 76.37% |
| CYP2C9 inhibition | - | 0.6142 | 61.42% |
| CYP2C19 inhibition | - | 0.5592 | 55.92% |
| CYP2D6 inhibition | - | 0.8378 | 83.78% |
| CYP1A2 inhibition | - | 0.7760 | 77.60% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | + | 0.5498 | 54.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7856 | 78.56% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6641 | 66.41% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9009 | 90.09% |
| Acute Oral Toxicity (c) | III | 0.6447 | 64.47% |
| Estrogen receptor binding | + | 0.6885 | 68.85% |
| Androgen receptor binding | + | 0.6031 | 60.31% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6081 | 60.81% |
| Aromatase binding | + | 0.5597 | 55.97% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.8576 | 85.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6262 | 62.62% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.37% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.12% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.34% | 96.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.74% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.17% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.71% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.55% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.37% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.73% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.78% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.83% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.75% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.05% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587361 |
| LOTUS | LTS0029281 |
| wikiData | Q77564303 |