methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
| Internal ID | e115946f-97e1-44dd-a0f5-1f69d3df1e81 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate |
| SMILES (Canonical) | CC(C1CC2CC3(C1N(C2)CCC34C(=O)C5=C(N4)C=CC(=C5)OC)C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]([C@@H]1C[C@H]2C[C@]3([C@@H]1N(C2)CC[C@]34C(=O)C5=C(N4)C=CC(=C5)OC)C(=O)OC)O |
| InChI | InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(27)29-3)18(15)24(11-13)7-6-22(21)19(26)16-9-14(28-2)4-5-17(16)23-22/h4-5,9,12-13,15,18,23,25H,6-8,10-11H2,1-3H3/t12-,13-,15-,18+,21-,22-/m0/s1 |
| InChI Key | QTZPBQMTXNEKRX-UZZXJJOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cccf83f0-856d-11ee-a08d-f3cd69a8b75d.jpg "2D Structure of methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-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 | 99.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.70% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.46% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.72% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.22% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.64% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.67% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.36% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.39% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.90% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.36% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.21% | 83.82% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.49% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.50% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.06% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.43% | 97.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.03% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.90% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.90% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.87% | 94.42% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.38% | 94.78% |
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.
| Haemanthus montanus |
| Tabernaemontana rupicola |
| PubChem | 101281058 |
| LOTUS | LTS0176781 |
| wikiData | Q105228007 |