(9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
| Internal ID | e72bc195-e594-4f4e-baf6-f985bd00e589 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | (9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid |
| SMILES (Canonical) | C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2(C5C(C(C(C(O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@]2([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O |
| InChI | InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)/t13-,14-,17-,18-,20+,21+,22-,23-,24-,26-,27+/m1/s1 |
| InChI Key | OJZWDOKDQBCANR-FBSQOZSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O16 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 610.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of (9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e7a2a0b0-864e-11ee-9ff3-7d19693c917e.jpg "2D Structure of (9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid")
| 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 | 97.37% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.78% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.66% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.41% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.84% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.87% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.81% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.61% | 96.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.61% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.18% | 98.75% |
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.
| Rheum officinale |
| PubChem | 13888125 |
| LOTUS | LTS0241337 |
| wikiData | Q105193417 |