(3Z,6S)-3-[[7-[[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
| Internal ID | f7cf9c1a-d39b-4814-8fd6-bddf5edda28c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3Z,6S)-3-[[7-[[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(=CC2=C(NC3=C(C=CC=C23)CC4C(O4)(C)CO)C(C)(C)C=C)C(=O)N1 |
| SMILES (Isomeric) | C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=CC=C23)C[C@@H]4[C@@](O4)(C)CO)C(C)(C)C=C)/C(=O)N1 |
| InChI | InChI=1S/C24H29N3O4/c1-6-23(3,4)20-16(11-17-22(30)25-13(2)21(29)26-17)15-9-7-8-14(19(15)27-20)10-18-24(5,12-28)31-18/h6-9,11,13,18,27-28H,1,10,12H2,2-5H3,(H,25,30)(H,26,29)/b17-11-/t13-,18+,24+/m0/s1 |
| InChI Key | QZTAZBGMDKXBOT-OHGZEZKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29N3O4 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.21580641 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (3Z,6S)-3-[[7-[[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/dd78b1c0-8643-11ee-ac4c-41cb5e1251d5.jpg "2D Structure of (3Z,6S)-3-[[7-[[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.60% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.25% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.42% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.64% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.29% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.15% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.28% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.26% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.73% | 91.49% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.50% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.05% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.73% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.68% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.17% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.12% | 92.62% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163195443 |
| LOTUS | LTS0098444 |
| wikiData | Q105232359 |