2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one
| Internal ID | ea64f404-b9b0-4b91-b1af-f59e73fc72b4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C26H30O15/c1-8-17(29)21(33)23(35)25(37-8)41-24-22(34)19(31)14(7-27)40-26(24)39-12-4-3-11-16(18(12)30)20(32)15-10(28)5-9(36-2)6-13(15)38-11/h3-6,8,14,17,19,21-31,33-35H,7H2,1-2H3/t8-,14+,17-,19+,21+,22-,23+,24+,25-,26+/m0/s1 |
| InChI Key | COOBKIBQQIIVKX-YBJOZTBGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O15 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1dad0a10-8444-11ee-b30a-93cc1ee962ce.jpg "2D Structure of 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-6-methoxyxanthen-9-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.96% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.49% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.01% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.44% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.10% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.35% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.72% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.57% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.32% | 96.00% |
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.
| Swertia kouitchensis |
| PubChem | 71745329 |
| LOTUS | LTS0199985 |
| wikiData | Q104967184 |