(3R)-9-[(2S,4R,5S,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 856d12b6-d593-429c-b34d-3d0352e7585a |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3R)-9-[(2S,4R,5S,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25-,26+,27-,28-,32+,33-,37+/m0/s1 |
| InChI Key | RVYIFZVNJLDNAV-ZMUFQQFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H44O13 |
| Molecular Weight | 696.70 g/mol |
| Exact Mass | 696.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (3R)-9-[(2S,4R,5S,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/9e790de0-83a7-11ee-ac33-133e6261a64b.jpg "2D Structure of (3R)-9-[(2S,4R,5S,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-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 | 99.40% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.82% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.36% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.94% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.76% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 91.58% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.20% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.95% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.14% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.28% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.81% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.89% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.12% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.86% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.68% | 93.03% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.54% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.00% | 90.71% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.69% | 91.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.46% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.88% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.19% | 94.45% |
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.
| There are no matching plants. |
| PubChem | 163005384 |
| LOTUS | LTS0079954 |
| wikiData | Q105246389 |