(Z)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methyldodec-2-enamide
| Internal ID | bd286eac-30fa-4c4a-bf0a-cd369617ab6b |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (Z)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methyldodec-2-enamide |
| SMILES (Canonical) | CCCCCCCCCC(=CC(=O)NCCC1=CC(=C(C=C1)O)OC)C |
| SMILES (Isomeric) | CCCCCCCCC/C(=C\C(=O)NCCC1=CC(=C(C=C1)O)OC)/C |
| InChI | InChI=1S/C22H35NO3/c1-4-5-6-7-8-9-10-11-18(2)16-22(25)23-15-14-19-12-13-20(24)21(17-19)26-3/h12-13,16-17,24H,4-11,14-15H2,1-3H3,(H,23,25)/b18-16- |
| InChI Key | IYORFNKPBLVYFD-VLGSPTGOSA-N |
| Popularity | 1 reference 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 | 6.10 |
| 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-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methyldodec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/z-n-2-4-hydroxy-3-methoxyphenylethyl-3-methyldodec-2-enamide.jpg "2D Structure of (Z)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methyldodec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7212 | 72.12% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8564 | 85.64% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8272 | 82.72% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5203 | 52.03% |
| P-glycoprotein inhibitior | - | 0.4430 | 44.30% |
| P-glycoprotein substrate | + | 0.7411 | 74.11% |
| 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 | + | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | - | 0.6736 | 67.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.6794 | 67.94% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.6392 | 63.92% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7747 | 77.47% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7268 | 72.68% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8447 | 84.47% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | + | 0.6568 | 65.68% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.7093 | 70.93% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5449 | 54.49% |
| PPAR gamma | + | 0.6901 | 69.01% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7934 | 79.34% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.90% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.46% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.67% | 95.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.37% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.35% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.58% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.25% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.52% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.12% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.89% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.60% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.49% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.85% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21773787 |
| LOTUS | LTS0199608 |
| wikiData | Q105122851 |