Methyl 1-[3,4-dihydroxy-5-(3-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 678dbc46-89d7-46a3-b81f-3310689443da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 1-[3,4-dihydroxy-5-(3-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)OC(=O)C4=CC(=CC=C4)O)O)O)O |
| SMILES (Isomeric) | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)OC(=O)C4=CC(=CC=C4)O)O)O)O |
| InChI | InChI=1S/C24H30O12/c1-10-15(27)7-13-14(22(31)32-2)9-33-23(17(10)13)36-24-19(29)18(28)20(16(8-25)34-24)35-21(30)11-4-3-5-12(26)6-11/h3-6,9-10,13,15-20,23-29H,7-8H2,1-2H3 |
| InChI Key | WHKMGTMLDBTICD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O12 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[3,4-dihydroxy-5-(3-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/584d0890-8755-11ee-b7c9-9394147287f3.jpg "2D Structure of Methyl 1-[3,4-dihydroxy-5-(3-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.51% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.98% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.87% | 95.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.43% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.53% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.08% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.37% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
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.
| Achillea millefolium |
| Gentiana verna |
| PubChem | 162913339 |
| LOTUS | LTS0205884 |
| wikiData | Q105130608 |