Homoaerothionin (AN)
| Internal ID | 55042114-e19a-4f49-9904-9f286b873617 |
| Taxonomy | Organoheterocyclic compounds > Azolines > Isoxazolines |
| IUPAC Name | 7,9-dibromo-N-[5-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | COC1=C(C(C2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C(C(C2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)C=C1Br)O)Br |
| InChI | InChI=1S/C25H28Br4N4O8/c1-38-18-12(26)8-24(20(34)16(18)28)10-14(32-40-24)22(36)30-6-4-3-5-7-31-23(37)15-11-25(41-33-15)9-13(27)19(39-2)17(29)21(25)35/h8-9,20-21,34-35H,3-7,10-11H2,1-2H3,(H,30,36)(H,31,37) |
| InChI Key | UXPNMQCEVMBCIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28Br4N4O8 |
| Molecular Weight | 832.10 g/mol |
| Exact Mass | 831.85997 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.30 |
| 34232-66-1 |
| 7,9-dibromo-N-[5-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| NSC-288041 |
| NSC288041 |
| DTXSID90955777 |
| N,N'-(Pentane-1,5-diyl)bis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide) |
| 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 | 98.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.22% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.19% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.34% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.08% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.85% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.95% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
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.
| Sonchus micranthus |
| PubChem | 324100 |
| LOTUS | LTS0161211 |
| wikiData | Q82935527 |