1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
| Internal ID | fe56085c-6a25-4b76-8bd7-dc13fc128a48 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3OC)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC |
| InChI | InChI=1S/C28H34O16/c1-36-12-6-5-11-16(24(12)38-3)20(32)17-13(7-14(37-2)25(39-4)26(17)42-11)43-28-23(35)21(33)19(31)15(44-28)9-41-27-22(34)18(30)10(29)8-40-27/h5-7,10,15,18-19,21-23,27-31,33-35H,8-9H2,1-4H3/t10-,15-,18+,19-,21+,22-,23-,27+,28-/m1/s1 |
| InChI Key | CILQFZIBQRFPNJ-OZVCLTGPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H34O16 |
| Molecular Weight | 626.60 g/mol |
| Exact Mass | 626.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of 1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/a585b8e0-85c1-11ee-805a-b93a8353a5a2.jpg "2D Structure of 1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.80% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.71% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.45% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.84% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.21% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.84% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.39% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.95% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 99.17% |
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 | 71747858 |
| LOTUS | LTS0182873 |
| wikiData | Q104959942 |