1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 0d79b409-1a6f-4bd8-b190-f386ae88d31b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20-,21-,22+,23-,24-,25-,26-/m1/s1 |
| InChI Key | NVKNRXOMCYTFJF-DSYBCXSHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H28O14 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a9f778a0-862a-11ee-b0c6-35a9eb177934.jpg "2D Structure of 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-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 | 99.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.34% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.36% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.70% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.39% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.38% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.76% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.51% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.13% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.42% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.10% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.16% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
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.
| Ophiorrhiza hayatana |
| Rubia tinctorum |
| Rubia wallichiana |
| Rubia yunnanensis |
| PubChem | 162962165 |
| LOTUS | LTS0082965 |
| wikiData | Q105186278 |