Methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
| Internal ID | db879964-e72e-4812-900f-6ef13c051c1c |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CC(C1(CN2CCC34C2CC1C(=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O)O |
| SMILES (Isomeric) | CC(C1(CN2CCC34C2CC1C(=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O)O |
| InChI | InChI=1S/C21H26N2O5/c1-11(24)21(26)10-23-7-6-20-13-8-12(27-2)4-5-15(13)22-18(20)17(19(25)28-3)14(21)9-16(20)23/h4-5,8,11,14,16,22,24,26H,6-7,9-10H2,1-3H3 |
| InChI Key | WAKCIABYHRWTJZ-UHFFFAOYSA-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) | 91.30 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of Methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5fd8de30-872f-11ee-bd9a-a918bc54147f.jpg "2D Structure of Methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-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 | 99.51% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.36% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 98.06% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.10% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.99% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.91% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.23% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.65% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.93% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.36% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.31% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.74% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.88% | 85.00% |
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.
| Alstonia lanceolata |
| Alstonia lanceolifera |
| PubChem | 163023812 |
| LOTUS | LTS0189892 |
| wikiData | Q105298714 |