(1R,2S,5S)-2-[(1S)-1-carboxy-2-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
| Internal ID | c01f5c4b-a80f-4493-9a74-83cb54ede06d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,2S,5S)-2-[(1S)-1-carboxy-2-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O15/c1-4-12-14(7-18(29)39-9-15(23(33)34)13-6-5-11(2)19(13)24(35)36)16(25(37)38-3)10-40-26(12)42-27-22(32)21(31)20(30)17(8-28)41-27/h4,10-11,13-15,17,19-22,26-28,30-32H,5-9H2,1-3H3,(H,33,34)(H,35,36)/b12-4+/t11-,13+,14-,15+,17+,19+,20+,21-,22+,26-,27-/m0/s1 |
| InChI Key | HKHBHJCGEATJFY-KTKCZNESSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O15 |
| Molecular Weight | 602.60 g/mol |
| Exact Mass | 602.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S)-2-[(1S)-1-carboxy-2-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7e99a7d0-8496-11ee-a2ab-ffbf743d247f.jpg "2D Structure of (1R,2S,5S)-2-[(1S)-1-carboxy-2-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyethyl]-5-methylcyclopentane-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.74% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.22% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.08% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.53% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.83% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.85% | 94.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.99% | 95.64% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.02% | 95.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.96% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.94% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.74% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
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.
| Fraxinus americana |
| PubChem | 102461565 |
| LOTUS | LTS0018599 |
| wikiData | Q105029640 |