(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Internal ID | 00e8c3e5-fdcd-49af-a857-99feaefc3650 |
Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
IUPAC Name | (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
SMILES (Canonical) | CN(C)CCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br |
SMILES (Isomeric) | CN(C)CCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NO[C@@]3(C2)C=C(C(=C([C@@H]3O)Br)OC)Br)Br |
InChI | InChI=1S/C23H27Br4N3O5/c1-30(2)7-5-13-9-14(24)19(15(25)10-13)34-8-4-6-28-22(32)17-12-23(35-29-17)11-16(26)20(33-3)18(27)21(23)31/h9-11,21,31H,4-8,12H2,1-3H3,(H,28,32)/t21-,23+/m0/s1 |
InChI Key | OBAADZSPNSJHEV-JTHBVZDNSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C23H27Br4N3O5 |
Molecular Weight | 745.10 g/mol |
Exact Mass | 744.86432 g/mol |
Topological Polar Surface Area (TPSA) | 92.60 Ų |
XlogP | 4.00 |
There are no found synonyms. |
![2D Structure of (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 2D Structure of (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/e29a50a0-858c-11ee-b583-136863e809f3.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.00% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
CHEMBL240 | Q12809 | HERG | 98.58% | 89.76% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.34% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 95.00% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.32% | 94.00% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.46% | 89.67% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.40% | 95.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.28% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.24% | 85.49% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.40% | 96.90% |
CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.97% | 90.24% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.95% | 90.08% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.68% | 89.44% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.57% | 90.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.23% | 97.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.17% | 92.62% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.52% | 91.24% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.70% | 93.00% |
CHEMBL3891 | P07384 | Calpain 1 | 80.83% | 93.04% |
CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.65% | 87.45% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.44% | 97.33% |
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.
Strychnos matopensis |
PubChem | 11765563 |
LOTUS | LTS0161001 |
wikiData | Q104950664 |