dimethyl (1S,4aR,7S,7aR)-4a-hydroxy-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylate
| Internal ID | 3f32b11c-4556-4877-9746-1a8d45f1743b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | dimethyl (1S,4aR,7S,7aR)-4a-hydroxy-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylate |
| SMILES (Canonical) | COC(=O)C1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | COC(=O)[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C18H24O13/c1-27-14(24)6-3-9(20)18(26)7(15(25)28-2)5-29-16(10(6)18)31-17-13(23)12(22)11(21)8(4-19)30-17/h5-6,8,10-13,16-17,19,21-23,26H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,16-,17-,18+/m0/s1 |
| InChI Key | FBCCHXZZIXDKRH-COLWNSHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O13 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,4aR,7S,7aR)-4a-hydroxy-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f55d4660-862c-11ee-adf7-b334c78ddb4c.jpg "2D Structure of dimethyl (1S,4aR,7S,7aR)-4a-hydroxy-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylate")
| 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 | 97.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.27% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.46% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.82% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.41% | 94.00% |
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.
| Aralidium pinnatifidum |
| Verbena brasiliensis |
| PubChem | 102117167 |
| LOTUS | LTS0184431 |
| wikiData | Q104992558 |