(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-3-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 389bf3b0-ff76-456f-84eb-3fc9516646b9 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-3-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3/t17-,18-,19-,23+,25+,26-,28+,29-,35+,36-,37+/m1/s1 |
| InChI Key | MCDSLJCOWVFKEL-WUVGSXDSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H42O13 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-3-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b9ebc900-85f6-11ee-afe8-73dc95bcd803.jpg "2D Structure of (3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-3-[[(2R,6R)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.67% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.27% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.79% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.81% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.23% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.03% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.41% | 95.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 91.34% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.83% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.32% | 97.79% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.13% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.96% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.76% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.26% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.44% | 97.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.89% | 93.10% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.75% | 91.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.12% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.71% | 92.94% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.35% | 95.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.06% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.98% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.35% | 90.71% |
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 | 162917023 |
| LOTUS | LTS0127263 |
| wikiData | Q105161120 |