(1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
| Internal ID | 18b55dd2-5732-4371-b6f7-80f97fb9c9d6 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Matrine alkaloids |
| IUPAC Name | (1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| SMILES (Canonical) | C1CC2CN3C(C4C2[N+](C1)(CCC4)[O-])C(C=CC3=O)O |
| SMILES (Isomeric) | C1C[C@H]2CN3[C@@H]([C@@H]4[C@H]2[N+](C1)(CCC4)[O-])[C@@H](C=CC3=O)O |
| InChI | InChI=1S/C15H22N2O3/c18-12-5-6-13(19)16-9-10-3-1-7-17(20)8-2-4-11(14(12)16)15(10)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12+,14-,15-,17?/m0/s1 |
| InChI Key | VHAFSTUPIKPISL-PVKKKEKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22N2O3 |
| Molecular Weight | 278.35 g/mol |
| Exact Mass | 278.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s3r9s17s-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo77102701317heptadec-4-en-6-one.jpg "2D Structure of (1R,2S,3R,9S,17S)-3-hydroxy-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one")
| 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 | 99.34% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.76% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.89% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.35% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.49% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.15% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.10% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.04% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
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.
| Sophora tonkinensis |
| PubChem | 122181685 |
| LOTUS | LTS0026758 |
| wikiData | Q105286277 |