(3R,4R,5S)-3-[9-[(2S,5R)-5-[(1R,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-4-hydroxy-5-methyloxolan-2-one
| Internal ID | 8af10145-365a-4d13-8254-50d5fc8c0f7f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (3R,4R,5S)-3-[9-[(2S,5R)-5-[(1R,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-4-hydroxy-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-30(38)34-25-26-35(45-34)32(40)23-22-31(39)33-24-21-28(44-33)18-15-12-9-8-10-13-16-19-29-36(41)27(2)43-37(29)42/h27-36,38-41H,3-26H2,1-2H3/t27-,28-,29+,30-,31+,32+,33+,34+,35+,36-/m0/s1 |
| InChI Key | BIXWLUMDIFSPDE-GBCBGQITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H68O8 |
| Molecular Weight | 640.90 g/mol |
| Exact Mass | 640.49141912 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (3R,4R,5S)-3-[9-[(2S,5R)-5-[(1R,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-4-hydroxy-5-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9c927d70-8590-11ee-ad6e-41f208b5c00a.jpg "2D Structure of (3R,4R,5S)-3-[9-[(2S,5R)-5-[(1R,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-4-hydroxy-5-methyloxolan-2-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 | 97.97% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.01% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.55% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.63% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.76% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.88% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.87% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.75% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.40% | 93.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.82% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.77% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.51% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.37% | 92.88% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.68% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.35% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.87% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.33% | 94.66% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.07% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.74% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.63% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.13% | 100.00% |
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 | 163056803 |
| LOTUS | LTS0205372 |
| wikiData | Q104936859 |