(1S,4aS,7S,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
| Internal ID | 896f0c2e-7e3b-4a7b-8a3d-b77ab9fe5e1d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (4aR,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC([C@H]2[C@H]1C=C[C@]2(CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9?,10+,11?,12?,13?,15?,16?,17+/m0/s1 |
| InChI Key | XJMPAUZQVRGFRE-OYEIWFPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O11 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -2.80 |
| A877892 |
| (1S,4aS,7S,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester |
![2D Structure of (1S,4aS,7S,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/46a2eaf0-86e4-11ee-9bbc-4900734b8553.jpg "2D Structure of (1S,4aS,7S,7aS)-7-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.60% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.11% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.90% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.96% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.45% | 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.
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| PubChem | 138113473 |
| LOTUS | LTS0094499 |
| wikiData | Q104392032 |