(1R,2R,3R,6R,7R,8R,14R,19R)-7-ethyl-8-hydroxy-3-methyl-19-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-dione
| Internal ID | e682da20-69c0-476c-ac37-ebaab85dcaf2 |
| Taxonomy | Alkaloids and derivatives > Stemona alkaloids > Stemoamide-type alkaloids > Stichoneurine-type alkaloids |
| IUPAC Name | (1R,2R,3R,6R,7R,8R,14R,19R)-7-ethyl-8-hydroxy-3-methyl-19-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-dione |
| SMILES (Canonical) | CCC1C2C(C(C(=O)O2)C)C34CC(N5C3(C1(CCCC5)O)NC(=O)O4)C6CC(C(=O)O6)C |
| SMILES (Isomeric) | CC[C@@H]1[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@]34C[C@@H](N5[C@@]3([C@]1(CCCC5)O)NC(=O)O4)[C@H]6C[C@H](C(=O)O6)C |
| InChI | InChI=1S/C23H32N2O7/c1-4-13-17-16(12(3)19(27)31-17)22-10-14(15-9-11(2)18(26)30-15)25-8-6-5-7-21(13,29)23(22,25)24-20(28)32-22/h11-17,29H,4-10H2,1-3H3,(H,24,28)/t11-,12-,13-,14-,15-,16-,17-,21-,22-,23-/m1/s1 |
| InChI Key | TYMLBEBZOQMYSE-XYHKILNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32N2O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.22095136 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,6R,7R,8R,14R,19R)-7-ethyl-8-hydroxy-3-methyl-19-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/43539480-8541-11ee-aafa-352587b4a08e.jpg "2D Structure of (1R,2R,3R,6R,7R,8R,14R,19R)-7-ethyl-8-hydroxy-3-methyl-19-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5,17-dioxa-13,15-diazapentacyclo[11.4.2.01,14.02,6.08,14]nonadecane-4,16-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.13% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.03% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.66% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.98% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.35% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.05% | 95.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.97% | 82.69% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.80% | 99.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.82% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.62% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.53% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.52% | 98.59% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.97% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.52% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 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.
| Stemona sessilifolia |
| PubChem | 162874333 |
| LOTUS | LTS0079047 |
| wikiData | Q105267421 |