(E,E)-Bromopsammaplin A
| Internal ID | 7991ed15-1eeb-4435-934b-31544b7254db |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)Br)Br)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)O)Br)Br)O |
| InChI | InChI=1S/C22H23Br3N4O6S2/c23-14-7-12(1-2-19(14)30)10-17(28-34)21(32)26-3-5-36-37-6-4-27-22(33)18(29-35)11-13-8-15(24)20(31)16(25)9-13/h1-2,7-9,30-31,34-35H,3-6,10-11H2,(H,26,32)(H,27,33)/b28-17+,29-18+ |
| InChI Key | LGKOUMVCHLOVHD-POAOKBCDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H23Br3N4O6S2 |
| Molecular Weight | 743.30 g/mol |
| Exact Mass | 741.85887 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 5.50 |
| CHEMBL465368 |
| 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 | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.35% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.14% | 92.88% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 87.46% | 89.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.81% | 90.71% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.85% | 90.48% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.72% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.51% | 91.24% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 83.37% | 83.65% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.44% | 81.58% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.48% | 98.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.42% | 98.75% |
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 | 10485167 |
| LOTUS | LTS0179655 |
| wikiData | Q105151423 |