4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide
| Internal ID | ef8e05ec-0d1e-4795-b203-d09ab9e2625c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23Br4ClN10O4/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36)/t5-,6-,11+,12+,17+,18+,21+,22+/m0/s1 |
| InChI Key | NDKURSLTVHZNHX-ITNLQZFCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H23Br4ClN10O4 |
| Molecular Weight | 846.60 g/mol |
| Exact Mass | 845.82848 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/44033470-882c-11ee-84a0-8b29f71b601f.jpg "2D Structure of 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.13% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.57% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.49% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.82% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.82% | 94.01% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.79% | 87.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.00% | 93.53% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.49% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.28% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.17% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.37% | 80.33% |
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.
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| There are no matching plants. |
| PubChem | 15403261 |
| LOTUS | LTS0199943 |
| wikiData | Q105177596 |