4-Pyridinecarbonitrile, 2-(1-(12,13-dihydro-1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-13-yl)ethyl)-, (R*,S*)-
| Internal ID | b9ba8202-4c8e-457f-9b19-1147e214a059 |
| Taxonomy | Alkaloids and derivatives > Benzophenanthridine alkaloids > Dihydrobenzophenanthridine alkaloids |
| IUPAC Name | 2-[(1S)-1-[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethyl]pyridine-4-carbonitrile |
| SMILES (Canonical) | CC(C1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5)C6=NC=CC(=C6)C#N |
| SMILES (Isomeric) | C[C@@H]([C@@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5)C6=NC=CC(=C6)C#N |
| InChI | InChI=1S/C29H25N3O4/c1-16(22-11-17(14-30)9-10-31-22)27-26-19(7-8-23(33-3)29(26)34-4)20-6-5-18-12-24-25(36-15-35-24)13-21(18)28(20)32(27)2/h5-13,16,27H,15H2,1-4H3/t16-,27-/m1/s1 |
| InChI Key | OIRFYVWUJLJIKS-CHAGWJKLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H25N3O4 |
| Molecular Weight | 479.50 g/mol |
| Exact Mass | 479.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 76.80 Ų |
| XlogP | 5.30 |
| 86003-22-7 |
| DTXSID10235346 |
| 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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.41% | 92.51% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 98.21% | 89.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.08% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 96.74% | 95.12% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 96.65% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.23% | 98.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.02% | 97.53% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 95.69% | 93.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.33% | 92.62% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 94.74% | 95.34% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 94.73% | 95.39% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.77% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.22% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.40% | 93.10% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 92.33% | 99.23% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 92.16% | 92.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.42% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.40% | 96.43% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.80% | 96.61% |
| CHEMBL4158 | P49327 | Fatty acid synthase | 90.16% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.86% | 94.80% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.46% | 96.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 89.05% | 85.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.34% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.29% | 92.98% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 87.97% | 99.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.55% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.97% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.96% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.62% | 80.96% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.40% | 90.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.47% | 82.67% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.78% | 89.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.66% | 99.15% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 84.64% | 96.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.84% | 95.83% |
| CHEMBL4349 | Q02083 | N-acylsphingosine-amidohydrolase | 83.78% | 93.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.69% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.60% | 89.44% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.49% | 96.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.65% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.36% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.07% | 96.12% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.95% | 95.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.19% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.95% | 82.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.90% | 93.31% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.76% | 95.78% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.69% | 97.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.11% | 90.24% |
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.
| Zanthoxylum ailanthoides |
| PubChem | 158909 |
| LOTUS | LTS0150905 |
| wikiData | Q83117234 |