(Z)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-methyldodec-2-enamide
| Internal ID | 9e4db575-d130-4206-8ce1-901fae4285bc |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (Z)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-methyldodec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35NO3/c1-4-5-6-7-8-9-10-11-18(2)16-22(25)23-15-14-19-12-13-21(26-3)20(24)17-19/h12-13,16-17,24H,4-11,14-15H2,1-3H3,(H,23,25)/b18-16- |
| InChI Key | GZMUFYAQFVCMFA-VLGSPTGOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H35NO3 |
| Molecular Weight | 361.50 g/mol |
| Exact Mass | 361.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (Z)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-methyldodec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/z-n-2-3-hydroxy-4-methoxyphenylethyl-3-methyldodec-2-enamide.jpg "2D Structure of (Z)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-methyldodec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.6264 | 62.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8564 | 85.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8272 | 82.72% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7147 | 71.47% |
| P-glycoprotein inhibitior | - | 0.4403 | 44.03% |
| P-glycoprotein substrate | + | 0.7787 | 77.87% |
| CYP3A4 substrate | + | 0.5843 | 58.43% |
| CYP2C9 substrate | - | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | + | 0.8184 | 81.84% |
| CYP2C9 inhibition | + | 0.5216 | 52.16% |
| CYP2C19 inhibition | - | 0.6358 | 63.58% |
| CYP2D6 inhibition | + | 0.7136 | 71.36% |
| CYP1A2 inhibition | + | 0.8207 | 82.07% |
| CYP2C8 inhibition | + | 0.8715 | 87.15% |
| CYP inhibitory promiscuity | - | 0.6736 | 67.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.6794 | 67.94% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | - | 0.6392 | 63.92% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8007 | 80.07% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6643 | 66.43% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8128 | 81.28% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | + | 0.6509 | 65.09% |
| Androgen receptor binding | + | 0.7910 | 79.10% |
| Thyroid receptor binding | + | 0.6866 | 68.66% |
| Glucocorticoid receptor binding | - | 0.5638 | 56.38% |
| Aromatase binding | + | 0.5220 | 52.20% |
| PPAR gamma | + | 0.7798 | 77.98% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7734 | 77.34% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 98.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.51% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.78% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.94% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.52% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.98% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.42% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.07% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.76% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.39% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.57% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.62% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.29% | 92.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.26% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.55% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
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 | 21773788 |
| LOTUS | LTS0232730 |
| wikiData | Q105024461 |