(2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
| Internal ID | a58d65c1-2e6d-43f2-8b3b-6b85aee2b325 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(=O)OC3C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=CC(=O)O[C@H]3C)O)O)O |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)26-29-27-37(41)42-28(29)2/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 |
| InChI Key | DMYJUNWBFMBKKB-WGCJABNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H66O7 |
| Molecular Weight | 622.90 g/mol |
| Exact Mass | 622.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 9.20 |
| CHEMBL138238 |
| (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| 2(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-13-((2R,2'R,5R,5'R)-octahydro-5'-((1R)-1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, (5S)- |
| Q730429 |
![2D Structure of (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/fa41fe20-84c5-11ee-a120-57a376c57e4c.jpg "2D Structure of (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one")
| 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 | 96.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.85% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.57% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.55% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.42% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.06% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.91% | 91.81% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.17% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.26% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.57% | 98.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.44% | 97.29% |
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.
| Annona squamosa |
| PubChem | 114749 |
| LOTUS | LTS0233319 |
| wikiData | Q730429 |