methyl (1R,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
| Internal ID | b7b5723b-2df2-4140-bc25-4e3713d4138f |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1R,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CC(C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)O |
| InChI | InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13+,16-,20+/m0/s1 |
| InChI Key | DWLJVOJBWLYMJO-HSTADXMGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24N2O3 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d6f7d2f0-85d3-11ee-a262-278ba072fb09.jpg "2D Structure of methyl (1R,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-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 | 99.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.42% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.82% | 90.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.00% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.97% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.52% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 87.27% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.81% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.02% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.05% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.71% | 82.69% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.38% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.26% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.10% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.33% | 93.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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.
| Alstonia rostrata |
| Alstonia spatulata |
| PubChem | 10088615 |
| LOTUS | LTS0146440 |
| wikiData | Q104990601 |