[4,5-Dihydroxy-6-[[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | c69210af-7e11-4526-aa5f-0320f8fc7c21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [4,5-dihydroxy-6-[[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC=C(C=C5)O |
| SMILES (Isomeric) | C1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)OC(=O)C=CC5=CC=C(C=C5)O |
| InChI | InChI=1S/C29H36O15/c30-10-14-9-17(16-7-8-39-27(21(14)16)44-29-26(38)24(36)22(34)18(11-31)43-29)42-28-25(37)23(35)19(12-40-28)41-20(33)6-3-13-1-4-15(32)5-2-13/h1-9,16-19,21-32,34-38H,10-12H2 |
| InChI Key | QMXKOUSEDUDBEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O15 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-[[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/035d4460-8327-11ee-8366-0789071f4bf2.jpg "2D Structure of [4,5-Dihydroxy-6-[[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)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 | 99.48% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.54% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.67% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.70% | 89.67% |
| CHEMBL3194 | P02766 | Transthyretin | 84.47% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.93% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.98% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.68% | 86.92% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.46% | 88.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.44% | 93.10% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.35% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.00% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.49% | 95.93% |
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.
| Verbascum phlomoides |
| PubChem | 162955899 |
| LOTUS | LTS0227389 |
| wikiData | Q105224228 |