Panarine
| Internal ID | eece4308-b595-4266-818b-c13d953adf53 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | (1S,12S,14R,15E)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| SMILES (Canonical) | CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)C(=O)[O-])C |
| SMILES (Isomeric) | C/C=C\1/C[N+]2([C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)C(=O)[O-])C |
| InChI | InChI=1S/C20H22N2O2/c1-3-11-10-22(2)16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?,22?/m0/s1 |
| InChI Key | JCECAVUEIWGKAR-IFQRIBKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O2 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 2.70 |
| CHEBI:141934 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.69% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.61% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.60% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.24% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.44% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.26% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.26% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.65% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.57% | 91.49% |
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.
| Strychnos toxifera |
| PubChem | 134716681 |
| LOTUS | LTS0158410 |
| wikiData | Q105124762 |