(3R,4aR,12bS)-9-[(4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 59f54e8e-cbea-4d9a-93f4-edb0aac12b57 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3R,4aR,12bS)-9-[(4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15?,19-,23+,24+,25+/m1/s1 |
| InChI Key | KCOULPRVOZDQEL-JPLYQYOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H26O10 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (3R,4aR,12bS)-9-[(4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2ec10300-8421-11ee-a95c-05a3f9c8e981.jpg "2D Structure of (3R,4aR,12bS)-9-[(4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-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 | 98.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.86% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.98% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.48% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.04% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.18% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.09% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.08% | 96.38% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.27% | 91.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.91% | 85.11% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.66% | 97.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.54% | 96.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.27% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.05% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.62% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.89% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.78% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.49% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.27% | 98.46% |
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 | 137411426 |
| LOTUS | LTS0094301 |
| wikiData | Q75067420 |