Opacaline A
| Internal ID | f842d67e-a5de-48c3-9fac-1f36d5e0986f |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC3=C2C=CN=C3CCCCN=C(N)N |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC3=C2C=CN=C3CCCCN=C(N)N |
| InChI | InChI=1S/C16H18BrN5/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19/h4-6,8-9,22H,1-3,7H2,(H4,18,19,21) |
| InChI Key | RYDDJEFQYPXRAF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18BrN5 |
| Molecular Weight | 360.25 g/mol |
| Exact Mass | 359.07456 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.30 |
| CHEMBL1821995 |
| 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 |
|---|---|---|---|---|
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 98.87% | 93.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.55% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.69% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 96.81% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.67% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.70% | 97.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 90.53% | 97.88% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.64% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 86.92% | 96.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.78% | 87.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.20% | 89.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.86% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.73% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.61% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.40% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.20% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.82% | 91.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.61% | 97.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.52% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.27% | 98.95% |
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 | 54669752 |
| LOTUS | LTS0099423 |
| wikiData | Q105247492 |