[7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | f8b46958-dd71-4a6b-b35b-c9e810093072 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=COC(C2C1C(C=C2CO)OC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=COC(C2C1C(C=C2CO)OC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C24H28O11/c25-10-13-9-16(33-18(28)6-3-12-1-4-14(27)5-2-12)15-7-8-32-23(19(13)15)35-24-22(31)21(30)20(29)17(11-26)34-24/h1-9,15-17,19-27,29-31H,10-11H2 |
| InChI Key | BOFGOTTWYNJAAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O11 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fef29360-83c4-11ee-a7de-b1efa268baa5.jpg "2D Structure of [7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.51% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.63% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.76% | 89.67% |
| CHEMBL3194 | P02766 | Transthyretin | 87.63% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.43% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.33% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.40% | 86.92% |
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.
| Odontites vernus |
| Utricularia vulgaris |
| Verbascum macrurum |
| PubChem | 73981692 |
| LOTUS | LTS0140246 |
| wikiData | Q104939197 |