methyl 4a-hydroxy-7-[(4-hydroxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 8a92a9aa-dc69-4af4-9a3a-2c0c6c717c56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 4a-hydroxy-7-[(4-hydroxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1(CC=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC(C2C1(CC=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C24H28O13/c1-33-21(31)14-10-35-22(37-23-19(29)18(28)17(27)15(8-25)36-23)16-12(6-7-24(14,16)32)9-34-20(30)11-2-4-13(26)5-3-11/h2-6,10,15-19,22-23,25-29,32H,7-9H2,1H3 |
| InChI Key | LUHYEBOZNVRIDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O13 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of methyl 4a-hydroxy-7-[(4-hydroxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e3e50fa0-8733-11ee-9b80-534e565785c2.jpg "2D Structure of methyl 4a-hydroxy-7-[(4-hydroxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.32% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.02% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.12% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.72% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.47% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.11% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.74% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.29% | 96.90% |
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.
| Amphilophium crucigerum |
| PubChem | 73307008 |
| LOTUS | LTS0205791 |
| wikiData | Q105157448 |