(3S,3'R,9R,9aR)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
| Internal ID | fe996232-bba5-4f14-9caa-d214707a18fb |
| Taxonomy | Alkaloids and derivatives > Stemona alkaloids > Tuberostemospironine-type alkaloids > Croomine-type alkaloids |
| IUPAC Name | (3S,3'R,9R,9aR)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one |
| SMILES (Canonical) | CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C |
| SMILES (Isomeric) | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@H]3N2CCCC[C@@]34C[C@H](C(=O)O4)C |
| InChI | InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,18+/m0/s1 |
| InChI Key | FOGTVYCUHQOMDW-FZPOJPDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27NO4 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3S,3'R,9R,9aR)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/e55af8c0-86bc-11ee-ac18-9d224dc7e179.jpg "2D Structure of (3S,3'R,9R,9aR)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.30% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.19% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.77% | 95.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.96% | 93.04% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 88.19% | 99.29% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.32% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.02% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.91% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.96% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.05% | 98.10% |
| CHEMBL204 | P00734 | Thrombin | 82.03% | 96.01% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.75% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.48% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.38% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.43% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 95.50% |
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.
| Croomia heterosepala |
| Stemona japonica |
| Stemona tuberosa |
| PubChem | 101290204 |
| LOTUS | LTS0219069 |
| wikiData | Q104998751 |