1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one
| Internal ID | 75a90fa0-e70b-482b-ace5-548978d1bd42 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one |
| SMILES (Canonical) | COC1=CC=CC2=C1NC3=C[N+](=CC(=C23)OC)C(=O)CCC(=C)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1NC3=C[N+](=CC(=C23)OC)C(=O)CCC(=C)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC |
| InChI | InChI=1S/C31H28N4O5/c1-17(28-31-27(23(39-4)14-32-28)19-9-7-11-22(38-3)30(19)34-31)12-13-25(36)35-15-20-26(24(16-35)40-5)18-8-6-10-21(37-2)29(18)33-20/h6-11,14-16H,1,12-13H2,2-5H3,(H,32,34)/p+1 |
| InChI Key | LDKNXJDSJYJMLA-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C31H29N4O5+ |
| Molecular Weight | 537.60 g/mol |
| Exact Mass | 537.21379504 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/81afe700-266d-11ee-b42b-7d5e7d6179c8.jpg "2D Structure of 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.65% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.30% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.55% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.45% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.88% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.45% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.99% | 97.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.52% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.22% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.06% | 94.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.70% | 96.47% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.48% | 89.44% |
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.
| Picrasma quassioides |
| PubChem | 5320561 |
| NPASS | NPC115976 |
| LOTUS | LTS0122871 |
| wikiData | Q105150262 |