6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one
| Internal ID | 9b997fb8-ea9a-4f48-8811-c80132e67d72 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one |
| SMILES (Canonical) | CC1C2CC(C(C2OCC1=O)(C)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C2CC(C(C2OCC1=O)(C)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O |
| InChI | InChI=1S/C21H34O13/c1-8-9-3-12(20(2,28)17(9)30-4-10(8)23)34-18-15(26)14(25)13(24)11(33-18)5-31-19-16(27)21(29,6-22)7-32-19/h8-9,11-19,22,24-29H,3-7H2,1-2H3 |
| InChI Key | KQSPLYKGVKSJHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O13 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -3.80 |
| There are no found synonyms. |
![2D Structure of 6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e74b340-85fc-11ee-be9c-cd2b34f3b7cb.jpg "2D Structure of 6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.74% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.69% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.81% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.79% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.43% | 99.23% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 85.30% | 97.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.78% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.16% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.77% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.36% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.31% | 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.
| Patrinia scabra |
| PubChem | 163006728 |
| LOTUS | LTS0089422 |
| wikiData | Q105144772 |