methyl (1'S,2R,7'R,8'R,9'R)-9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
Internal ID | ddb5445c-92b7-4801-80cd-bb3314a9650e |
Taxonomy | Organoheterocyclic compounds > Quinolizidines |
IUPAC Name | methyl (1'S,2R,7'R,8'R,9'R)-9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate |
SMILES (Canonical) | CCC1CC2CC3(C1N(C2)CCC34C(=O)C5=C(N4)C=CC(=C5)OC)C(=O)OC |
SMILES (Isomeric) | CC[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 |
InChI | InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(26)28-3)18(14)24(12-13)8-7-22(21)19(25)16-10-15(27-2)5-6-17(16)23-22/h5-6,10,13-14,18,23H,4,7-9,11-12H2,1-3H3/t13-,14+,18+,21-,22-/m0/s1 |
InChI Key | ZZJBUKQZGMCYEE-OYGNADCSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H28N2O4 |
Molecular Weight | 384.50 g/mol |
Exact Mass | 384.20490738 g/mol |
Topological Polar Surface Area (TPSA) | 67.90 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of methyl (1'S,2R,7'R,8'R,9'R)-9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate 2D Structure of methyl (1'S,2R,7'R,8'R,9'R)-9'-ethyl-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/f729e920-8575-11ee-a962-f51800de5b19.jpg)
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 | 99.42% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.57% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.69% | 82.69% |
CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 93.58% | 90.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.60% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.12% | 90.71% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.97% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.50% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.95% | 96.77% |
CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.09% | 94.66% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.66% | 97.25% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.61% | 91.03% |
CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.47% | 93.03% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.36% | 97.28% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.58% | 86.92% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
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.
Tabernaemontana eglandulosa |
Tabernaemontana rupicola |
PubChem | 101593056 |
LOTUS | LTS0265936 |
wikiData | Q105386856 |