Methyl 5-hydroxy-12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
| Internal ID | 8f574bc3-c3eb-4a8c-abd1-23ee68b4555a |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl 5-hydroxy-12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-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)O)NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| SMILES (Isomeric) | CC(C12CCCN3C1C4(CC3)C5=C(C=C(C=C5)O)NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| InChI | InChI=1S/C31H36N2O8/c1-17(41-27(35)18-13-23(37-2)25(39-4)24(14-18)38-3)30-9-6-11-33-12-10-31(29(30)33)21-8-7-19(34)15-22(21)32-26(31)20(16-30)28(36)40-5/h7-8,13-15,17,29,32,34H,6,9-12,16H2,1-5H3 |
| InChI Key | JQUVGUHLGZBUJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N2O8 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.24716611 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of Methyl 5-hydroxy-12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-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/2023/11/4f85ef80-85e7-11ee-b896-1f036dccb7a6.jpg "2D Structure of Methyl 5-hydroxy-12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-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 | 97.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.39% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.13% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.18% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.65% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.12% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.93% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.78% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.59% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.24% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.98% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.48% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.56% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.81% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.53% | 93.56% |
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 |
| PubChem | 162947269 |
| LOTUS | LTS0133681 |
| wikiData | Q105133697 |