4,5-dibromo-N-[[(1S,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(3-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide
| Internal ID | 6eb1a969-a692-401c-a570-7dc460b48b9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 4,5-dibromo-N-[[(1S,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(3-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24Br3ClN10O4/c23-8-1-2-29-11(8)16(38)31-4-6-7(5-30-15(37)10-3-9(24)14(25)32-10)13(26)21-12(6)22(40)17(33-19(27)35-22)36(21)20(28)34-18(21)39/h1-3,6-7,12-13,17-18,29,32,39-40H,4-5H2,(H2,28,34)(H,30,37)(H,31,38)(H3,27,33,35)/t6-,7-,12+,13+,17+,18+,21-,22+/m1/s1 |
| InChI Key | QJPOEKBYXGAXIH-JPQGAVBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24Br3ClN10O4 |
| Molecular Weight | 767.70 g/mol |
| Exact Mass | 765.92002 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 4,5-dibromo-N-[[(1S,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(3-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/52bc6400-86ec-11ee-8d9b-cfae13f8409b.jpg "2D Structure of 4,5-dibromo-N-[[(1S,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(3-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.67% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.65% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.51% | 90.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.26% | 94.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.79% | 89.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.75% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.95% | 96.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.01% | 95.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.19% | 87.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.83% | 85.49% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.56% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.24% | 98.59% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.22% | 85.30% |
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 | 163030110 |
| LOTUS | LTS0130132 |
| wikiData | Q105222803 |