methyl (1R,3R,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
| Internal ID | 078cd53a-9179-4dd8-8ba0-ac2dfdedc03c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | methyl (1R,3R,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1CC(OC2CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H](O[C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 |
| InChI Key | LFIATFJGPFQPKL-ZWJRZVIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O12 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3R,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/eef3b6a0-8620-11ee-9877-7fcf93617d28.jpg "2D Structure of methyl (1R,3R,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.11% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.99% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.53% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.54% | 92.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.12% | 95.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.65% | 83.82% |
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.
| Galium mollugo |
| PubChem | 163047522 |
| LOTUS | LTS0073051 |
| wikiData | Q105151022 |