3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
| Internal ID | 780132db-113e-422a-8cc0-274b8a5eb014 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3 |
| InChI Key | UMBHTGLJTANWCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.20 |
| SCHEMBL23606010 |
| FT-0775881 |
![2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c418e630-8658-11ee-8583-6bfe213fc1ac.jpg "2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.97% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.75% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.88% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.77% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.69% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.92% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.68% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.39% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.25% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.12% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.08% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.83% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 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.
| Rubia cordifolia |
| Rubia wallichiana |
| Rubia yunnanensis |
| PubChem | 14539977 |
| LOTUS | LTS0128624 |
| wikiData | Q105275468 |