(1R,4aR,7S,7aR)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 15932bb1-029a-464b-a24a-1a45f6756ad4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (1R,4aR,7S,7aR)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(COC(=O)C=CC4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | C1=C[C@]([C@H]2[C@@H]1C(=CO[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C(=O)O)(COC(=O)/C=C/C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+/t14-,16-,18-,19-,20+,21-,23+,24+,25+/m0/s1 |
| InChI Key | WJPRKOJNQIZCGY-RTMTYJFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O13 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -0.80 |
| 36138-58-6 |
![2D Structure of (1R,4aR,7S,7aR)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7ea4ee50-8640-11ee-aca7-99f6339859ec.jpg "2D Structure of (1R,4aR,7S,7aR)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.21% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.80% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.70% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.65% | 94.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.90% | 89.67% |
| CHEMBL3194 | P02766 | Transthyretin | 90.42% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.16% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
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 | 133567543 |
| LOTUS | LTS0224081 |
| wikiData | Q105306979 |