(1S,4S,7R,9R)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-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 | fe03ed3e-bafd-4e6a-ab40-285e7657f808 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4S,7R,9R)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-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(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)N4C(CC5(C4N(C6=CC=CC=C65)C(C)(C)C=C)O)C(=O)N3 |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4[C@H](C[C@@]5([C@H]4N(C6=CC=CC=C65)C(C)(C)C=C)O)C(=O)N3 |
| InChI | InChI=1S/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/t23-,25+,29+,32+/m0/s1 |
| InChI Key | YWLAQSLUIQTZON-ORCNFALBSA-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 | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,4S,7R,9R)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-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/b8c0bb30-8695-11ee-8de0-4f37dcb15113.jpg "2D Structure of (1S,4S,7R,9R)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.04% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.26% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.61% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.54% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.96% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.58% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.90% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.04% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.15% | 92.98% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.96% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.14% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.69% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.30% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.47% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.34% | 94.62% |
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 | 163185935 |
| LOTUS | LTS0061993 |
| wikiData | Q105366873 |