N-[(2S,3S,5R,6E,9E)-1,3,5-trihydroxyheptacosa-6,9-dien-2-yl]pentadecanamide
| Internal ID | 29439db2-6fc5-4779-9975-308e28035419 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | N-[(2S,3S,5R,6E,9E)-1,3,5-trihydroxyheptacosa-6,9-dien-2-yl]pentadecanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCC/C=C/C/C=C/[C@@H](C[C@@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCC)O)O |
| InChI | InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)37-41(46)40(38-44)43-42(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,39-41,44-46H,3-26,28,30-32,34,36-38H2,1-2H3,(H,43,47)/b29-27+,35-33+/t39-,40-,41-/m0/s1 |
| InChI Key | ZMDDPERBGNFDFV-UMKITKMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H81NO4 |
| Molecular Weight | 664.10 g/mol |
| Exact Mass | 663.61656007 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 15.20 |
| There are no found synonyms. |
![2D Structure of N-[(2S,3S,5R,6E,9E)-1,3,5-trihydroxyheptacosa-6,9-dien-2-yl]pentadecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2s3s5r6e9e-135-trihydroxyheptacosa-69-dien-2-ylpentadecanamide.jpg "2D Structure of N-[(2S,3S,5R,6E,9E)-1,3,5-trihydroxyheptacosa-6,9-dien-2-yl]pentadecanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.09% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.96% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.94% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.84% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.30% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.70% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.76% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.72% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.38% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.13% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.97% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.86% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.62% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.90% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.43% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.38% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.61% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.40% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.99% | 92.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.18% | 92.29% |
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.
To see more specific details click the taxa you are interested in.
| Erigeron canadensis |
| PubChem | 162886939 |
| LOTUS | LTS0250103 |
| wikiData | Q105379363 |