5,16,21,32-Tetrabromo-4,20,29-trihydroxy-2,18-dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone 12,25-dioxime
| Internal ID | 7b7d144c-b101-44fd-862d-4bcad2e8af68 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (12Z,25E,29S)-5,16,21,32-tetrabromo-4,20,29-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,26,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)/b41-24-,42-25+/t26-/m1/s1 |
| InChI Key | YBDUMXZBKBTNGS-VEGWVUODSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C34H28Br4N4O9 |
| Molecular Weight | 956.20 g/mol |
| Exact Mass | 955.85488 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 7.70 |
| 2,18-Dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone, 5,16,21,32-tetrabromo-4,20,29-trihydroxy-, 12,25-dioxime |
| 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 | 99.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.43% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.83% | 89.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 92.55% | 96.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.36% | 90.71% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 90.05% | 95.20% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.56% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.46% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.72% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.08% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.97% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.37% | 85.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 84.16% | 88.84% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.52% | 98.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.61% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 81.30% | 97.90% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.83% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.66% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.52% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.31% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 9589366 |
| LOTUS | LTS0052122 |
| wikiData | Q105345782 |