(1S,5E,13Z)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one
| Internal ID | b0b988cb-20d1-4c22-9e99-4c0de723a77a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1S,5E,13Z)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one |
| SMILES (Canonical) | CC1(C=CC2=NC3=C(C24CC(=O)N4C=C(C5=C1NC(=N5)Br)Cl)C(=CC(=C3)Br)Br)C |
| SMILES (Isomeric) | CC1(/C=C\C2=NC3=C([C@@]24CC(=O)N4/C=C(\C5=C1NC(=N5)Br)/Cl)C(=CC(=C3)Br)Br)C |
| InChI | InChI=1S/C20H14Br3ClN4O/c1-19(2)4-3-13-20(15-10(22)5-9(21)6-12(15)25-13)7-14(29)28(20)8-11(24)16-17(19)27-18(23)26-16/h3-6,8H,7H2,1-2H3,(H,26,27)/b4-3-,11-8+/t20-/m1/s1 |
| InChI Key | HMFWDXIIQSKMGY-IHPRAHFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H14Br3ClN4O |
| Molecular Weight | 601.50 g/mol |
| Exact Mass | 599.83858 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1S,5E,13Z)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3003bec0-862d-11ee-913b-976c2ecf059b.jpg "2D Structure of (1S,5E,13Z)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.89% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.63% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.59% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.10% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.56% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.47% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.30% | 85.30% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.66% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.30% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.78% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.70% | 85.49% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.07% | 92.98% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.65% | 80.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.88% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.54% | 94.42% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.79% | 96.67% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.36% | 98.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.98% | 93.10% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 83.96% | 96.10% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.77% | 96.12% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.75% | 97.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.66% | 93.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.51% | 88.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.33% | 96.06% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.31% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.01% | 97.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.70% | 96.39% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.59% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.49% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.47% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.46% | 85.11% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.27% | 95.71% |
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 | 102060499 |
| LOTUS | LTS0137341 |
| wikiData | Q104251142 |