[4a,5-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
| Internal ID | 39adeaed-3f0e-4a64-8276-386ffec53444 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O13/c1-25(39-18(29)7-5-13-4-6-14(34-2)15(10-13)35-3)11-17(28)26(33)8-9-36-24(22(25)26)38-23-21(32)20(31)19(30)16(12-27)37-23/h4-10,16-17,19-24,27-28,30-33H,11-12H2,1-3H3 |
| InChI Key | XQLITKNUAOUVNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O13 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [4a,5-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0dd36d70-8653-11ee-8d56-4faf3790535e.jpg "2D Structure of [4a,5-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.30% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.14% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.35% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.65% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.73% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.60% | 89.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.39% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.21% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.12% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.04% | 97.88% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.81% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.67% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.71% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.45% | 92.62% |
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 | 162960404 |
| LOTUS | LTS0076850 |
| wikiData | Q105339841 |