Bastadin 2
| Internal ID | 2ddb0e23-39fa-4cb8-8cdb-24b00ad5af89 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (2Z)-3-[3-bromo-5-[2,6-dibromo-4-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | C1=CC(=C(C=C1CCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C=C3Br)CC(=NO)C(=O)NCCC4=CC(=C(C=C4)O)Br)Br)Br)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CCNC(=O)/C(=N\O)/CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C=C3Br)C/C(=N\O)/C(=O)NCCC4=CC(=C(C=C4)O)Br)Br)Br)O |
| InChI | InChI=1S/C34H29Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,9-13,16,44-46,49-50H,5-8,14-15H2,(H,40,47)(H,41,48)/b42-26+,43-27- |
| InChI Key | QLFAUNSOSUFDDN-JRZBPYPZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H29Br5N4O8 |
| Molecular Weight | 1021.10 g/mol |
| Exact Mass | 1019.78613 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 9.60 |
| CHEMBL1628273 |
| 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 | 98.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.79% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.54% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.97% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.34% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.47% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.97% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 87.07% | 94.01% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.53% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.97% | 95.50% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.95% | 83.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.21% | 98.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.94% | 89.34% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.84% | 90.20% |
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 | 53320792 |
| LOTUS | LTS0079464 |
| wikiData | Q104396595 |