rel-3-[(1E)-2-[(1R,2R)-1,4-Dimethyl-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)-3-cyclohexen-1-yl]ethenyl]-1,4,5-trihydroxy-9H-xanthen-9-one
| Internal ID | fabf0184-ae44-4287-9d2e-5b6fea2fae9c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one |
| SMILES (Canonical) | CC1=CC(C(CC1)(C)C=CC2=CC(=C3C(=C2O)OC4=C(C3=O)C=CC=C4O)O)C5=CC(=C6C(=C5O)OC7=C(C6=O)C=CC=C7O)O |
| SMILES (Isomeric) | CC1=C[C@H]([C@@](CC1)(C)/C=C/C2=CC(=C3C(=C2O)OC4=C(C3=O)C=CC=C4O)O)C5=CC(=C6C(=C5O)OC7=C(C6=O)C=CC=C7O)O |
| InChI | InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m0/s1 |
| InChI Key | XYRCPMXSIHHGSO-FIHMOKRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H28O10 |
| Molecular Weight | 620.60 g/mol |
| Exact Mass | 620.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 7.30 |
| 136364-57-3 |
| rel-3-[(1E)-2-[(1R,2R)-1,4-Dimethyl-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)-3-cyclohexen-1-yl]ethenyl]-1,4,5-trihydroxy-9H-xanthen-9-one |
![2D Structure of rel-3-[(1E)-2-[(1R,2R)-1,4-Dimethyl-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)-3-cyclohexen-1-yl]ethenyl]-1,4,5-trihydroxy-9H-xanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/b6620960-848c-11ee-8d0b-cb5205a4672d.jpg "2D Structure of rel-3-[(1E)-2-[(1R,2R)-1,4-Dimethyl-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)-3-cyclohexen-1-yl]ethenyl]-1,4,5-trihydroxy-9H-xanthen-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 | 99.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.51% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.71% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.11% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.68% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.24% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.27% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.34% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.99% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.51% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.95% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.71% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.82% | 92.62% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.79% | 88.00% |
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.
| Garcinia livingstonei |
| PubChem | 162902804 |
| LOTUS | LTS0243903 |
| wikiData | Q105344629 |