N-[2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethenyl]hexadec-2-enamide
| Internal ID | 56527f93-c617-4710-be53-c488ab310fa4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | N-[2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethenyl]hexadec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H47NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)31-22-21-24-17-19-25(20-18-24)37-30-29(35)28(34)27(33)23(2)36-30/h15-23,27-30,33-35H,3-14H2,1-2H3,(H,31,32) |
| InChI Key | GGZPHYAJMQANDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H47NO6 |
| Molecular Weight | 517.70 g/mol |
| Exact Mass | 517.34033822 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethenyl]hexadec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4-345-trihydroxy-6-methyloxan-2-yloxyphenylethenylhexadec-2-enamide.jpg "2D Structure of N-[2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethenyl]hexadec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6686 | 66.86% |
| Caco-2 | - | 0.8254 | 82.54% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5655 | 56.55% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | + | 0.6985 | 69.85% |
| P-glycoprotein substrate | - | 0.6886 | 68.86% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | + | 0.8034 | 80.34% |
| CYP2C9 inhibition | - | 0.6211 | 62.11% |
| CYP2C19 inhibition | + | 0.5129 | 51.29% |
| CYP2D6 inhibition | - | 0.7903 | 79.03% |
| CYP1A2 inhibition | - | 0.7143 | 71.43% |
| CYP2C8 inhibition | + | 0.6091 | 60.91% |
| CYP inhibitory promiscuity | + | 0.7568 | 75.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6427 | 64.27% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8357 | 83.57% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6863 | 68.63% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7909 | 79.09% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | + | 0.6068 | 60.68% |
| Thyroid receptor binding | - | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.5391 | 53.91% |
| Aromatase binding | + | 0.5627 | 56.27% |
| PPAR gamma | + | 0.6280 | 62.80% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8615 | 86.15% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.10% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.96% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.43% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.41% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.71% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.84% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74430059 |
| LOTUS | LTS0243350 |
| wikiData | Q104167159 |