Calpurmeninepyrrolecarboxylic acid
| Internal ID | b1577639-adf4-40b8-92dc-d65cb7a304b5 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(1S,2R,3S,4S,9S,10R)-3-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | C1CC2C3CC(CN2C(=O)C1)C4C(C(CCN4C3)OC(=O)C5=CC=CN5)O |
| SMILES (Isomeric) | C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4[C@@H]([C@H](CCN4C3)OC(=O)C5=CC=CN5)O |
| InChI | InChI=1S/C20H27N3O4/c24-17-5-1-4-15-12-9-13(11-23(15)17)18-19(25)16(6-8-22(18)10-12)27-20(26)14-3-2-7-21-14/h2-3,7,12-13,15-16,18-19,21,25H,1,4-6,8-11H2/t12-,13-,15+,16-,18+,19+/m0/s1 |
| InChI Key | UZQRTUHIAXQEDA-VEKLDTGHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H27N3O4 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.20015635 g/mol |
| Topological Polar Surface Area (TPSA) | 85.90 Ų |
| XlogP | 1.00 |
| InChI=1/C20H27N3O4/c24-17-5-1-4-15-12-9-13(11-23(15)17)18-19(25)16(6-8-22(18)10-12)27-20(26)14-3-2-7-21-14/h2-3,7,12-13,15-16,18-19,21,25H,1,4-6,8-11H2/t12?,13?,15-,16-,18+,19?/m0/s |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.63% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.60% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.16% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.31% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.70% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.95% | 100.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.71% | 91.43% |
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.
| Calpurnia aurea |
| PubChem | 15939897 |
| LOTUS | LTS0070392 |
| wikiData | Q105282412 |