[(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl] (E)-3-methylsulfanylprop-2-enoate
| Internal ID | bc46924c-86f4-4399-b94a-5e4160320dee |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl] (E)-3-methylsulfanylprop-2-enoate |
| SMILES (Canonical) | CCCCC(CCCCCCCC1CCC(C(N1)C)OC(=O)C=CSC)O |
| SMILES (Isomeric) | CCCC[C@@H](CCCCCCC[C@@H]1CC[C@@H]([C@H](N1)C)OC(=O)/C=C/SC)O |
| InChI | InChI=1S/C22H41NO3S/c1-4-5-12-20(24)13-10-8-6-7-9-11-19-14-15-21(18(2)23-19)26-22(25)16-17-27-3/h16-21,23-24H,4-15H2,1-3H3/b17-16+/t18-,19-,20+,21+/m1/s1 |
| InChI Key | FYOBRHSIFOGQKX-FSFPWHTBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H41NO3S |
| Molecular Weight | 399.60 g/mol |
| Exact Mass | 399.28071534 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl] (E)-3-methylsulfanylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s6r-6-8s-8-hydroxydodecyl-2-methylpiperidin-3-yl-e-3-methylsulfanylprop-2-enoate.jpg "2D Structure of [(2R,3S,6R)-6-[(8S)-8-hydroxydodecyl]-2-methylpiperidin-3-yl] (E)-3-methylsulfanylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.34% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.92% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.89% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.82% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.82% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.50% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.06% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.51% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.92% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.62% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.47% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.79% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.10% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.72% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.17% | 92.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.70% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.58% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.17% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.03% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.92% | 93.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.64% | 94.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.20% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162896132 |
| LOTUS | LTS0086195 |
| wikiData | Q105004604 |