1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
| Internal ID | 86807d82-2b62-4895-8dab-e975a0a3c36e |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO |
| InChI | InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2 |
| InChI Key | CPUHNROBVJNNPW-UHFFFAOYSA-N |
| Popularity | 1,690 references in papers |
| Molecular Formula | C21H22O10 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.40 |
| 8024-48-4 |
| 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one |
| CHEBI:168111 |
| AKOS026749943 |
| CS-15445 |
| 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside |
![2D Structure of 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/f2e652c0-87a1-11ee-9308-8da384bf8909.jpg "2D Structure of 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-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 | 98.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.64% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.15% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.36% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.80% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.04% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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 rubroviolacea |
| PubChem | 2098 |
| LOTUS | LTS0019294 |
| wikiData | Q104967768 |