Aclacinomycin B1
| Internal ID | 0aad7987-ef56-446f-935d-7927b994073c |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/t17-,18-,19-,23-,26-,27-,28?,29-,30-,34-,38+,39+,41-,42+/m0/s1 |
| InChI Key | RQHZAASWYUEYCJ-OYVOKYDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H51NO15 |
| Molecular Weight | 809.80 g/mol |
| Exact Mass | 809.32586992 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
| 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 | 99.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.05% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.79% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.16% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.69% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.43% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.34% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.89% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.96% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.98% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.59% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.99% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.64% | 85.11% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.47% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.38% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.26% | 83.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.52% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.33% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.25% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.07% | 97.50% |
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 | 99299 |
| LOTUS | LTS0080797 |
| wikiData | Q105243330 |