(1R,3R,4S)-6-[(1R,3R)-5,10-dihydroxy-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
| Internal ID | bfc287e3-3d14-41be-859d-6587f936de08 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | (1R,3R,4S)-6-[(1R,3R)-5,10-dihydroxy-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H38O15/c1-10-5-17-21(11(2)48-10)29(41)24-15(6-14(7-18(24)27(17)39)50-36-35(47)33(45)28(40)20(9-37)51-36)23-16-8-19-22(12(3)49-13(4)26(19)38)30(42)25(16)32(44)34(46)31(23)43/h6-8,10-13,20,26,28,33,35-43,45,47H,5,9H2,1-4H3/t10-,11-,12-,13-,20-,26-,28-,33+,35-,36-/m1/s1 |
| InChI Key | MAFNZNQIKMOWQS-CJBWUQIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H38O15 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4S)-6-[(1R,3R)-5,10-dihydroxy-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/00c5b240-874a-11ee-b696-29973bbc50ad.jpg "2D Structure of (1R,3R,4S)-6-[(1R,3R)-5,10-dihydroxy-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione")
| 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 | 99.70% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.00% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.19% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.83% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.73% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.41% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.00% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.35% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.14% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.56% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.93% | 95.83% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.26% | 98.46% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.28% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.43% | 92.68% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.84% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.39% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.07% | 99.15% |
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.
| There are no matching plants. |
| PubChem | 135474854 |
| LOTUS | LTS0084458 |
| wikiData | Q105160313 |