[1-[4,5-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-5-oxo-1,4a,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
| Internal ID | ec04189c-d3c0-4183-ac38-6e870fd6336e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [1-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-5-oxo-1,4a,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1(CC(=O)C2C1C(OC=C2)OC3CC(C(C(O3)CO)O)O)C |
| SMILES (Isomeric) | CC(=O)OC1(CC(=O)C2C1C(OC=C2)OC3CC(C(C(O3)CO)O)O)C |
| InChI | InChI=1S/C17H24O9/c1-8(19)26-17(2)6-11(21)9-3-4-23-16(14(9)17)25-13-5-10(20)15(22)12(7-18)24-13/h3-4,9-10,12-16,18,20,22H,5-7H2,1-2H3 |
| InChI Key | HSNOIAVADBHLMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [1-[4,5-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-5-oxo-1,4a,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b681d920-83e3-11ee-a773-0560ff984d40.jpg "2D Structure of [1-[4,5-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-5-oxo-1,4a,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate")
| 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 | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.08% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.73% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.45% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.70% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.94% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.47% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.77% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
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.
| Ajuga integrifolia |
| PubChem | 163060896 |
| LOTUS | LTS0206910 |
| wikiData | Q105033151 |