Calpurnine
| Internal ID | 6c2829a5-f419-413c-8a2c-cd62e6263741 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(1S,2S,4S,9S,10R)-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)C4CC(CCN4C3)OC(=O)C5=CC=CN5 |
| SMILES (Isomeric) | C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5 |
| InChI | InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1 |
| InChI Key | YFRYJFMFQOBOSY-YDRHNJASSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H27N3O3 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 2.00 |
| 6874-80-2 |
| Oroboidine |
| Hoe 933 |
| [(1S,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate |
| 13-hydroxylupanine-2-pyrrolecarbonic Acid |
| HOE-933 |
| 13-hydroxy-lupanine-2-pyrrole-carbonic acid |
| 13-Hydroxylupanine-2-pyrrolecarboxylic acid ester |
| (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester |
| 1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-alpha:1',2'-e)(1,5)diazocin-2-yl ester, (2S-(2-alpha,7-beta,7a-beta,14-beta,14a-alpha))- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.10% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.01% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.25% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.80% | 94.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.65% | 88.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.48% | 94.08% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.74% | 91.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
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 |
| Stirtonanthus insignis |
| Virgilia divaricata |
| PubChem | 165547 |
| LOTUS | LTS0006425 |
| wikiData | Q104254151 |