6-Benzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 4f7223c2-1e80-44b8-9080-096d7e476131 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 6-benzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O11/c1-10-14(32-21(30)11-5-3-2-4-6-11)7-12-13(20(28)29)9-31-22(16(10)12)34-23-19(27)18(26)17(25)15(8-24)33-23/h2-6,9-10,12,14-19,22-27H,7-8H2,1H3,(H,28,29) |
| InChI Key | IIGOOGYASYCOGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O11 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 6-Benzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b6de1920-86ad-11ee-9b4e-59fbe24db91a.jpg "2D Structure of 6-Benzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid")
| 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 | 95.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.95% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.58% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.07% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.71% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.05% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.40% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.05% | 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.
| Alangium platanifolium |
| PubChem | 162927972 |
| LOTUS | LTS0204947 |
| wikiData | Q105113474 |