semiplenamide A
| Internal ID | 557215d7-60b3-4f80-9e0e-5f4e3b7f441b |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols > N-acylethanolamines |
| IUPAC Name | (2E,6E)-N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide |
| SMILES (Canonical) | CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO |
| SMILES (Isomeric) | CCCCCCCCCCCCC/C=C/CC/C=C(\C)/C(=O)NCCO |
| InChI | InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26)/b16-15+,22-19+ |
| InChI Key | SJZSLZDOZDKKND-JWGQYYPISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H43NO2 |
| Molecular Weight | 365.60 g/mol |
| Exact Mass | 365.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| (2E,6E)-N-(2-hydroxyethyl)-2-methylicosa-2,6-dienamide |
| RefChem:182352 |
| 2-methyl-2Z,6E-eicosadienoyl-EA |
| (2E,6E)-N-(2-Hydroxyethyl)-2-methylicosa-2,6-dienimidate |
| 630100-41-3 |
| CHEMBL459704 |
| CHEBI:205575 |
| DTXSID301334289 |
| BDBM50250762 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.6443 | 64.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4546 | 45.46% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.7912 | 79.12% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6420 | 64.20% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | - | 0.5307 | 53.07% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8881 | 88.81% |
| CYP2C9 inhibition | - | 0.8706 | 87.06% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | + | 0.6829 | 68.29% |
| CYP2C8 inhibition | - | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | - | 0.8806 | 88.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.8540 | 85.40% |
| Eye irritation | - | 0.5765 | 57.65% |
| Skin irritation | - | 0.7015 | 70.15% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4930 | 49.30% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6163 | 61.63% |
| skin sensitisation | - | 0.9040 | 90.40% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.7320 | 73.20% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | - | 0.5731 | 57.31% |
| Androgen receptor binding | - | 0.6603 | 66.03% |
| Thyroid receptor binding | + | 0.6314 | 63.14% |
| Glucocorticoid receptor binding | - | 0.6300 | 63.00% |
| Aromatase binding | - | 0.5321 | 53.21% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.9768 | 97.68% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7040 | 70.40% |
| Fish aquatic toxicity | - | 0.4510 | 45.10% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.36% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.57% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.34% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.81% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.22% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.60% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.35% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.66% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.13% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.00% | 91.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.35% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.45% | 94.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.23% | 86.67% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.70% | 95.93% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.51% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.93% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.34% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.16% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.61% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10384247 |
| LOTUS | LTS0272399 |
| wikiData | Q77425345 |