2-[(2S,3R,4S,5R)-4,5-dihydroxy-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 | 31d6163b-9aed-4dc0-9f65-2a94a78b191a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2-[(2S,3R,4S,5R)-4,5-dihydroxy-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(COC2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)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](CO[C@H]2OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)O)O)O)O)O |
| InChI | InChI=1S/C25H28O14/c1-8-17(28)21(32)22(33)24(36-8)39-23-18(29)11(27)7-35-25(23)38-13-4-3-12-16(19(13)30)20(31)15-10(26)5-9(34-2)6-14(15)37-12/h3-6,8,11,17-18,21-30,32-33H,7H2,1-2H3/t8-,11+,17-,18-,21+,22+,23+,24-,25-/m0/s1 |
| InChI Key | FQLVPZRKLHQVFP-MMWSJNTDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O14 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -0.40 |
| Swertianin 2-O-??-L-rhamnopyranosyl-(1??2)-??-D-xylopyranoside |
| 136832-00-3 |
![2D Structure of 2-[(2S,3R,4S,5R)-4,5-dihydroxy-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/2023/11/70ea0e40-857a-11ee-8a0d-4b3ebd1dd9e7.jpg "2D Structure of 2-[(2S,3R,4S,5R)-4,5-dihydroxy-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 | 99.45% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.40% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.17% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.33% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.81% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.63% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.88% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.19% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.15% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 88.14% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.85% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.26% | 94.42% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.79% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.71% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.00% | 85.14% |
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 japonica |
| PubChem | 101364021 |
| LOTUS | LTS0129056 |
| wikiData | Q104999702 |