(1S,4S,13R)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
| Internal ID | d0c44aaf-e960-46a5-9131-d2eecf6504a4 |
| Taxonomy | Organoheterocyclic compounds > Azepanes |
| IUPAC Name | (1S,4S,13R)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione |
| SMILES (Canonical) | CC1CC(OC1=O)C2CCC34N2CCCCC3=C(C(=O)C45C(=C(C(=O)O5)C)OC)C |
| SMILES (Isomeric) | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@]45C(=C(C(=O)O5)C)OC)C |
| InChI | InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22-,23-/m0/s1 |
| InChI Key | SKYPPFSYUDCEQR-VSWGTLQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO6 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,4S,13R)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a5e064f0-8741-11ee-9dfa-49014d7eeceb.jpg "2D Structure of (1S,4S,13R)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.52% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.47% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.06% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.12% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.00% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.86% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.66% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.51% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.93% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.73% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.34% | 93.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.93% | 95.34% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.85% | 94.66% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.01% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.68% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.84% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.49% | 91.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.21% | 96.39% |
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.
| Stemona japonica |
| Stemona kerrii |
| PubChem | 101546109 |
| LOTUS | LTS0200042 |
| wikiData | Q104399535 |