3,5,8-trimethoxy-1-[(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 | 682c8f2d-4231-4ee9-abff-58d40d917581 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3,5,8-trimethoxy-1-[(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=C2C(=C(C=C1)OC)OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C2C(=C(C=C1)OC)OC3=C(C2=O)C(=CC(=C3)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 |
| InChI | InChI=1S/C27H32O15/c1-35-10-6-14-17(21(31)18-12(36-2)4-5-13(37-3)25(18)40-14)15(7-10)41-27-24(34)22(32)20(30)16(42-27)9-39-26-23(33)19(29)11(28)8-38-26/h4-7,11,16,19-20,22-24,26-30,32-34H,8-9H2,1-3H3/t11-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1 |
| InChI Key | ZGNFNPROZXLZQC-IJEUNHHQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O15 |
| Molecular Weight | 596.50 g/mol |
| Exact Mass | 596.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of 3,5,8-trimethoxy-1-[(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/2023/11/3403a630-840c-11ee-a5b3-15a1d8ef45fd.jpg "2D Structure of 3,5,8-trimethoxy-1-[(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 | 98.44% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.11% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.88% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.63% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.59% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.55% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.90% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.82% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.66% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.86% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.82% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.03% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.21% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.86% | 86.92% |
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 | 71747860 |
| LOTUS | LTS0199644 |
| wikiData | Q105375333 |