7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | 712f9b49-ea6d-4097-90d6-381a35b8c68a |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H48N2O12/c1-8-36(46)14-23(49-24-12-19(37(4)5)30(41)15(2)47-24)17-11-18-26(34(45)29-22(40)10-9-21(39)28(29)32(18)43)33(44)27(17)35(36)50-25-13-20(38(6)7)31(42)16(3)48-25/h9-11,15-16,19-20,23-25,30-31,35,39-42,44,46H,8,12-14H2,1-7H3 |
| InChI Key | JBKZSVYMGSDYJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H48N2O12 |
| Molecular Weight | 700.80 g/mol |
| Exact Mass | 700.32072497 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 2.60 |
| 97605-82-8 |
| 7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| 2-ethyl-2,7,10,12-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)hexopyranoside |
| DTXSID80913801 |
| 5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,4,6,8-tetrahydroxy-7,10-bis((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-(7alpha,8beta,10beta))- |
![2D Structure of 7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/alldimycin-b.jpg "2D Structure of 7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.25% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.06% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.06% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.88% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.39% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.69% | 94.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.78% | 96.37% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.66% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.64% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.08% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.86% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.52% | 96.67% |
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| PubChem | 126780 |
| LOTUS | LTS0069950 |
| wikiData | Q82884487 |