3-[[7-(2-hydroxy-3-methoxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
Internal ID | 81cedd97-6e71-4a53-97d0-b10e2b0a09d9 |
Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
IUPAC Name | 3-[[7-(2-hydroxy-3-methoxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione |
SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC(C(C)(C)OC)O)C(C)(C)C=C |
SMILES (Isomeric) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC(C(C)(C)OC)O)C(C)(C)C=C |
InChI | InChI=1S/C30H43N3O4/c1-10-29(5,6)26-22(16-23-28(36)31-18(4)27(35)32-23)21-14-19(12-11-17(2)3)13-20(25(21)33-26)15-24(34)30(7,8)37-9/h10-11,13-14,18,23-24,33-34H,1,12,15-16H2,2-9H3,(H,31,36)(H,32,35) |
InChI Key | ODRDPUNVAUMJOH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H43N3O4 |
Molecular Weight | 509.70 g/mol |
Exact Mass | 509.32535686 g/mol |
Topological Polar Surface Area (TPSA) | 103.00 Ų |
XlogP | 5.20 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.23% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
CHEMBL240 | Q12809 | HERG | 94.40% | 89.76% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.41% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.01% | 86.33% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.09% | 89.34% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.11% | 95.56% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.38% | 85.31% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.33% | 92.88% |
CHEMBL2535 | P11166 | Glucose transporter | 86.70% | 98.75% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.69% | 96.90% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.34% | 97.05% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.93% | 94.75% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.39% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.46% | 93.03% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.44% | 97.29% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 82.81% | 91.49% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 82.16% | 98.59% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.57% | 96.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.21% | 91.07% |
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.
Abrus precatorius |
Plenckia populnea |
Tripterygium regelii |
Tripterygium wilfordii |
PubChem | 142737379 |
LOTUS | LTS0266981 |
wikiData | Q105109725 |