4a-Hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-5-one
| Internal ID | 42ffcb20-1a96-4f48-88da-5d1929214971 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 4a-hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-5-one |
| SMILES (Canonical) | CC1CC2C(OC=CC2(C1=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1CC2C(OC=CC2(C1=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C15H22O9/c1-6-4-7-13(22-3-2-15(7,21)12(6)20)24-14-11(19)10(18)9(17)8(5-16)23-14/h2-3,6-11,13-14,16-19,21H,4-5H2,1H3 |
| InChI Key | MKCKISDMIMMTRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O9 |
| Molecular Weight | 346.33 g/mol |
| Exact Mass | 346.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of 4a-Hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/222bc6e0-8648-11ee-92ca-1d4ec5f8dddb.jpg "2D Structure of 4a-Hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-5-one")
| 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 | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.09% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.11% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.39% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.48% | 95.83% |
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 taiwanensis |
| PubChem | 163066244 |
| LOTUS | LTS0191613 |
| wikiData | Q105165820 |