methyl (1S,3R,4R,4aS,5aS,6R,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
| Internal ID | b82e2705-fd15-4e5f-bbfd-9d329af8c649 |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1S,3R,4R,4aS,5aS,6R,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| SMILES (Canonical) | CC1C2CN3CCC4(C3CC2C(C(O1)O)C(=O)OC)C5=CC=CC=C5NC4=O |
| SMILES (Isomeric) | C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2[C@H]([C@@H](O1)O)C(=O)OC)C5=CC=CC=C5NC4=O |
| InChI | InChI=1S/C21H26N2O5/c1-11-13-10-23-8-7-21(14-5-3-4-6-15(14)22-20(21)26)16(23)9-12(13)17(18(24)27-2)19(25)28-11/h3-6,11-13,16-17,19,25H,7-10H2,1-2H3,(H,22,26)/t11-,12-,13+,16-,17-,19+,21+/m0/s1 |
| InChI Key | BZEARLNMWSCOOH-FXOYPNAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O5 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3R,4R,4aS,5aS,6R,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e78c11a0-8608-11ee-8afc-c1004bd952cc.jpg "2D Structure of methyl (1S,3R,4R,4aS,5aS,6R,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.38% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.76% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.79% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.22% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.62% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.12% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.07% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.97% | 94.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.81% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.17% | 91.07% |
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.
| Chasmanthera dependens |
| Cucumis maderaspatanus |
| Jateorhiza palmata |
| Mitragyna parvifolia |
| Momordica cochinchinensis |
| Penianthus zenkeri |
| Tinospora cordifolia |
| Tinospora sagittata |
| Tinospora smilacina |
| PubChem | 162997621 |
| LOTUS | LTS0066235 |
| wikiData | Q104251601 |