9-hydroxy-16-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | bf29ad9c-04c8-43e0-a515-1ef00d905b0c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 9-hydroxy-16-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CC(=CCN1C2C(CC3N2C(=O)C(NC3=O)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)(C6=CC=CC=C61)O)C |
| SMILES (Isomeric) | CC(=CCN1C2C(CC3N2C(=O)C(NC3=O)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)(C6=CC=CC=C61)O)C |
| InChI | InChI=1S/C32H36N4O3/c1-6-31(4,5)27-21(20-11-7-9-13-23(20)33-27)17-24-29(38)36-26(28(37)34-24)18-32(39)22-12-8-10-14-25(22)35(30(32)36)16-15-19(2)3/h6-15,24,26,30,33,39H,1,16-18H2,2-5H3,(H,34,37) |
| InChI Key | KESCEDMDMWZDKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N4O3 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.27874102 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 9-hydroxy-16-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e7a57160-873e-11ee-a335-1bc24b57026a.jpg "2D Structure of 9-hydroxy-16-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| 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 | 98.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.78% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.74% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.57% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.11% | 97.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.32% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.26% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.35% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.85% | 92.97% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.23% | 95.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.08% | 97.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.89% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.38% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.15% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.69% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.22% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.79% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.77% | 100.00% |
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 | 162892890 |
| LOTUS | LTS0134721 |
| wikiData | Q105140165 |