4-ethenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
| Internal ID | 9dfc395a-7381-4476-8d65-538d8279c7ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 4-ethenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| SMILES (Canonical) | C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2 |
| InChI Key | LILOLDYAQAFVGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O14 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -3.10 |
| There are no found synonyms. |
![2D Structure of 4-ethenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/0b317e20-8605-11ee-841a-d3e803fcb0a1.jpg "2D Structure of 4-ethenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.75% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.04% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.21% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.38% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.18% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.97% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.56% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.42% | 94.73% |
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.
| Gentiana macrophylla |
| Swertia japonica |
| PubChem | 73157307 |
| LOTUS | LTS0223805 |
| wikiData | Q105152254 |