[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate
| Internal ID | c9e5b4a5-969b-49f2-b3df-c019ad17493c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate |
| SMILES (Canonical) | COC1=CC=C(C=C1)C(=O)OC2CC(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)(CO)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C(=O)O[C@@H]2C[C@]([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(CO)O |
| InChI | InChI=1S/C23H30O12/c1-31-12-4-2-11(3-5-12)20(29)33-14-8-23(30,10-25)16-13(14)6-7-32-21(16)35-22-19(28)18(27)17(26)15(9-24)34-22/h2-7,13-19,21-22,24-28,30H,8-10H2,1H3/t13-,14+,15+,16+,17+,18-,19+,21-,22-,23+/m0/s1 |
| InChI Key | PFFMJVKPHGWQMP-XLJMWJSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O12 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4906eb40-8614-11ee-b3b3-074f34b9784a.jpg "2D Structure of [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate")
| 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 | 97.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.00% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.93% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.08% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.63% | 94.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.62% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.28% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.45% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.43% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.99% | 96.21% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.72% | 91.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
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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| There are no matching plants. |
| PubChem | 21580486 |
| LOTUS | LTS0134875 |
| wikiData | Q105207717 |