3,4a,8-Trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | a9652238-bcbd-4369-b370-ed513d7135d1 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides |
| IUPAC Name | 3,4a,8-trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)O |
| SMILES (Isomeric) | CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)O |
| InChI | InChI=1S/C25H26O9/c1-12-15(26)6-7-18(33-12)34-25-17(28)10-23(2,31)11-24(25,32)9-8-14-20(25)22(30)13-4-3-5-16(27)19(13)21(14)29/h3-5,8-9,12,15,18,26-27,31-32H,6-7,10-11H2,1-2H3 |
| InChI Key | DSMQDARJKCLOPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O9 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 3,4a,8-Trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/fdbce2c0-856d-11ee-abe7-e102a08e73b6.jpg "2D Structure of 3,4a,8-Trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| 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 | 97.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.48% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.38% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.73% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.22% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.95% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.11% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.71% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.74% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.54% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.84% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.37% | 96.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.98% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.12% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.03% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.72% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.60% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.50% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.91% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.32% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.93% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.81% | 95.83% |
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.
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| There are no matching plants. |
| PubChem | 78171929 |
| LOTUS | LTS0210328 |
| wikiData | Q104987900 |