Saquayamycins A1
| Internal ID | 7f96ca92-c41d-493c-b9a5-e8e68ee27648 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5(C4(C(=O)CC(C5)(C)O)O)O)O)O)OC6C=CC(=O)C(O6)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O[C@H]6C=CC(=O)[C@@H](O6)C |
| InChI | InChI=1S/C31H32O12/c1-13-18(32)6-7-22(42-13)43-28-14(2)41-20(10-19(28)33)15-4-5-16-23(25(15)35)26(36)17-8-9-30(39)12-29(3,38)11-21(34)31(30,40)24(17)27(16)37/h4-9,13-14,19-20,22,28,33,35,38-40H,10-12H2,1-3H3/t13-,14+,19+,20+,22-,28+,29-,30-,31-/m0/s1 |
| InChI Key | XVKBERYQCGDFEY-ABMGXXCISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H32O12 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.30 |
| Saquayamycins A1 |
| BDBM50390001 |
| 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 | 95.97% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.61% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.97% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.26% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.99% | 95.89% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 90.58% | 91.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.98% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.94% | 95.93% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.96% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.69% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.68% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.55% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.48% | 96.77% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.37% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.48% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.00% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.90% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.82% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.45% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.06% | 85.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.61% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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 | 10077245 |
| LOTUS | LTS0035581 |
| wikiData | Q105342939 |