2-[[(3R,7S,9R)-7-acetyloxy-3-hydroxy-3-methyl-9-[(Z)-pentacos-8-en-4-ynoyl]oxydecanoyl]amino]ethanesulfonic acid
| Internal ID | cd6148b2-17a7-4544-8af7-58a51b6463ab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-[[(3R,7S,9R)-7-acetyloxy-3-hydroxy-3-methyl-9-[(Z)-pentacos-8-en-4-ynoyl]oxydecanoyl]amino]ethanesulfonic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC=CCCC#CCCC(=O)OC(C)CC(CCCC(C)(CC(=O)NCCS(=O)(=O)O)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC/C=C\CCC#CCCC(=O)O[C@H](C)C[C@H](CCC[C@](C)(CC(=O)NCCS(=O)(=O)O)O)OC(=O)C |
| InChI | InChI=1S/C40H71NO9S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-39(44)49-35(2)33-37(50-36(3)42)28-27-30-40(4,45)34-38(43)41-31-32-51(46,47)48/h20-21,35,37,45H,5-19,22-23,26-34H2,1-4H3,(H,41,43)(H,46,47,48)/b21-20-/t35-,37+,40-/m1/s1 |
| InChI Key | OHLFQGBROAGLHB-ZUSQRBSNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H71NO9S |
| Molecular Weight | 742.10 g/mol |
| Exact Mass | 741.48495402 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of 2-[[(3R,7S,9R)-7-acetyloxy-3-hydroxy-3-methyl-9-[(Z)-pentacos-8-en-4-ynoyl]oxydecanoyl]amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/559f6ea0-862a-11ee-a183-0d763c9432aa.jpg "2D Structure of 2-[[(3R,7S,9R)-7-acetyloxy-3-hydroxy-3-methyl-9-[(Z)-pentacos-8-en-4-ynoyl]oxydecanoyl]amino]ethanesulfonic acid")
| 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 | 99.36% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.72% | 89.63% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.98% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.94% | 99.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 95.25% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.10% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 95.00% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.26% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.91% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.01% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.50% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.20% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.78% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.45% | 96.47% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.33% | 95.69% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 91.33% | 96.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.22% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.35% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.09% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.63% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.05% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.75% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.24% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.79% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.81% | 92.50% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.10% | 95.34% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.06% | 95.00% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 85.06% | 97.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.45% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.43% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.30% | 89.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.27% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.86% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL1250348 | P01106 | Myc proto-oncogene protein | 82.78% | 96.97% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.09% | 91.03% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.72% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.25% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.20% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.29% | 90.08% |
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.
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| There are no matching plants. |
| PubChem | 5311206 |
| LOTUS | LTS0185369 |
| wikiData | Q105192133 |