7-(benzoyloxymethyl)-4a-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 3e49d29b-bef1-45fa-851b-d3551398e118 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 7-(benzoyloxymethyl)-4a-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | C1C=C(C2C1(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O)COC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | C1C=C(C2C1(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O)COC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C23H26O12/c24-8-14-16(25)17(26)18(27)22(34-14)35-21-15-12(9-32-20(30)11-4-2-1-3-5-11)6-7-23(15,31)13(10-33-21)19(28)29/h1-6,10,14-18,21-22,24-27,31H,7-9H2,(H,28,29) |
| InChI Key | XBDBGFFXQSWJBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O12 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 7-(benzoyloxymethyl)-4a-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1913ad40-8648-11ee-9a4e-29ad12e40374.jpg "2D Structure of 7-(benzoyloxymethyl)-4a-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.66% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.35% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.75% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.34% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.40% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.10% | 89.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.88% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.10% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.10% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.42% | 88.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.28% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
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.
| Cerbera manghas |
| PubChem | 14635610 |
| LOTUS | LTS0058454 |
| wikiData | Q105324324 |