1,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
| Internal ID | dbac37cf-087b-40e3-921f-3736e73e4de3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| SMILES (Canonical) | C1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C19H18O11/c20-5-11-15(25)16(26)17(27)19(30-11)28-6-3-9(22)12-10(4-6)29-18-7(13(12)23)1-2-8(21)14(18)24/h1-4,11,15-17,19-22,24-27H,5H2/t11-,15-,16+,17-,19-/m1/s1 |
| InChI Key | HLMQPGCMKQOODS-BUBSOCQKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O11 |
| Molecular Weight | 422.30 g/mol |
| Exact Mass | 422.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 1,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/156-trihydroxy-3-2s3r4s5s6r-345-trihydroxy-6-hydroxymethyloxan-2-yloxyxanthen-9-one.jpg "2D Structure of 1,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | 99.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.00% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.81% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.26% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.73% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.65% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 89.63% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.30% | 96.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.65% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.51% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.15% | 99.23% |
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.
| Hypericum patulum |
| PubChem | 53883544 |
| LOTUS | LTS0124672 |
| wikiData | Q105030212 |