[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
| Internal ID | 8782e865-02a9-4767-9d07-2f4e30f32a4a |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)C2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)OC(=O)C)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)OC(=O)C)O)O |
| InChI | InChI=1S/C25H26O12/c1-9(27)35-8-16-21(32)23(34)25(36-10(2)28)24(37-16)18-12-5-11(7-26)6-15(31)17(12)22(33)20-14(30)4-3-13(29)19(18)20/h3-6,16,18,21,23-26,29-32,34H,7-8H2,1-2H3/t16-,18-,21-,23+,24+,25-/m1/s1 |
| InChI Key | LCGFTZURIZOVSV-MWDSBHAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O12 |
| Molecular Weight | 518.50 g/mol |
| Exact Mass | 518.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e98a8650-85fe-11ee-92fc-cf1d139e2518.jpg "2D Structure of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate")
| 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 | 98.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.89% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.46% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.32% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.21% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.93% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.63% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.08% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.53% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.26% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.75% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.06% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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.
| Aloe perfoliata |
| PubChem | 46844574 |
| LOTUS | LTS0269057 |
| wikiData | Q105149813 |