methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
| Internal ID | 4ba3064f-e9dd-40e9-bf69-fb419bdfc3ff |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CC(C12CCCN3C1C4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)O |
| InChI | InChI=1S/C22H28N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h5-6,11,13,20,23,25H,4,7-10,12H2,1-3H3/t13-,20-,21-,22-/m0/s1 |
| InChI Key | RFESMOWWVVPMAX-PXAUIPFGSA-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) | 71.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c602e8c0-8396-11ee-9e4a-55e48455df3a.jpg "2D Structure of methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-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 | 98.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.90% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.35% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.52% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.86% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.83% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.01% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.00% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.96% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 87.29% | 89.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.99% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.45% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.11% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.67% | 91.19% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.71% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.15% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
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 mairei |
| Vinca minor |
| PubChem | 162998390 |
| LOTUS | LTS0064295 |
| wikiData | Q105235341 |