N-[(2S,6E,8Z)-2-hydroxy-9-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-7-methyldeca-6,8-dienyl]acetamide
| Internal ID | 678e7639-9e80-4d12-832f-67b18632e964 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | N-[(2S,6E,8Z)-2-hydroxy-9-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-7-methyldeca-6,8-dienyl]acetamide |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C(=CC(=CCCCC(CNC(=O)C)O)C)C)C=CCO |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)/C(=C\C(=C\CCC[C@@H](CNC(=O)C)O)\C)/C)/C=C/CO |
| InChI | InChI=1S/C23H33NO3/c1-17(8-5-6-10-22(27)16-24-20(4)26)14-19(3)23-12-11-18(2)15-21(23)9-7-13-25/h7-9,11-12,14-15,22,25,27H,5-6,10,13,16H2,1-4H3,(H,24,26)/b9-7+,17-8+,19-14-/t22-/m0/s1 |
| InChI Key | JTQUQUWBJKBFMF-AOEVEYTLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H33NO3 |
| Molecular Weight | 371.50 g/mol |
| Exact Mass | 371.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[(2S,6E,8Z)-2-hydroxy-9-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-7-methyldeca-6,8-dienyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/f83b1890-869c-11ee-a098-3f18fa2760eb.jpg "2D Structure of N-[(2S,6E,8Z)-2-hydroxy-9-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-7-methyldeca-6,8-dienyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | - | 0.6346 | 63.46% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9314 | 93.14% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7862 | 78.62% |
| P-glycoprotein inhibitior | + | 0.6797 | 67.97% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5659 | 56.59% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | + | 0.6146 | 61.46% |
| CYP2C9 inhibition | - | 0.7871 | 78.71% |
| CYP2C19 inhibition | - | 0.7153 | 71.53% |
| CYP2D6 inhibition | - | 0.7050 | 70.50% |
| CYP1A2 inhibition | - | 0.5990 | 59.90% |
| CYP2C8 inhibition | - | 0.7681 | 76.81% |
| CYP inhibitory promiscuity | - | 0.7807 | 78.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7004 | 70.04% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9885 | 98.85% |
| Skin irritation | - | 0.7922 | 79.22% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8988 | 89.88% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6377 | 63.77% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | + | 0.7385 | 73.85% |
| Androgen receptor binding | - | 0.5651 | 56.51% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.6651 | 66.51% |
| Aromatase binding | + | 0.7448 | 74.48% |
| PPAR gamma | + | 0.7209 | 72.09% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8485 | 84.85% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.23% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.59% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.71% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.89% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.25% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.38% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.21% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682602 |
| LOTUS | LTS0045326 |
| wikiData | Q105134945 |