ethyl (1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 2595ce8d-8acd-4dd5-aba3-167c04b792a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | ethyl (1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O13/c1-2-36-25(35)16-12-38-26(40-27-24(34)23(33)22(32)18(10-28)39-27)20-14(9-17(30)21(16)20)11-37-19(31)8-5-13-3-6-15(29)7-4-13/h3-9,12,17-18,20-24,26-30,32-34H,2,10-11H2,1H3/b8-5+/t17-,18+,20+,21-,22+,23-,24+,26-,27-/m0/s1 |
| InChI Key | AXUMQPYDNWGXBL-DWQHQAQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O13 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of ethyl (1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/faaea520-8590-11ee-9192-413158e7ffa9.jpg "2D Structure of ethyl (1S,4aS,5S,7aS)-5-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.19% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.97% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.42% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.10% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.95% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.59% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.20% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.73% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.17% | 92.50% |
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 | 163185150 |
| LOTUS | LTS0214163 |
| wikiData | Q104920826 |