(2S,3R,3aR,6S,6aR)-3-[(3S,9R,9aS)-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
| Internal ID | 4746ea54-d4d0-4810-b639-6b6f6bc6b0e6 |
| Taxonomy | Alkaloids and derivatives > Stemona alkaloids > Stemoamide-type alkaloids > Stichoneurine-type alkaloids |
| IUPAC Name | (2S,3R,3aR,6S,6aR)-3-[(3S,9R,9aS)-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO5/c1-11-10-17(27-21(11)24)16-8-7-15-14(6-4-5-9-23(15)16)18-13(3)26-19-12(2)22(25)28-20(18)19/h11-20H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+/m0/s1 |
| InChI Key | NSVYJHREGGWCHW-FSDFIUDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H33NO5 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,3aR,6S,6aR)-3-[(3S,9R,9aS)-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/c664dc10-8302-11ee-8cba-5900ea7e88a5.jpg "2D Structure of (2S,3R,3aR,6S,6aR)-3-[(3S,9R,9aS)-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-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 |
|---|---|---|---|---|
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.84% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.44% | 91.76% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 86.10% | 97.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.99% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.62% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.32% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.70% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.42% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.41% | 98.46% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 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.
| There are no matching plants. |
| PubChem | 101160221 |
| LOTUS | LTS0096293 |
| wikiData | Q104399060 |