Methyl 12-[1-(1,3-benzodioxole-5-carbonyloxy)ethyl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
| Internal ID | 1e5f0c5c-c030-48cb-95f1-ab9cf2e74194 |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl 12-[1-(1,3-benzodioxole-5-carbonyloxy)ethyl]-5-hydroxy-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=CC7=C(C=C6)OCO7 |
| SMILES (Isomeric) | CC(C12CCCN3C1C4(CC3)C5=C(C=C(C=C5)O)NC4=C(C2)C(=O)OC)OC(=O)C6=CC7=C(C=C6)OCO7 |
| InChI | InChI=1S/C29H30N2O7/c1-16(38-25(33)17-4-7-22-23(12-17)37-15-36-22)28-8-3-10-31-11-9-29(27(28)31)20-6-5-18(32)13-21(20)30-24(29)19(14-28)26(34)35-2/h4-7,12-13,16,27,30,32H,3,8-11,14-15H2,1-2H3 |
| InChI Key | DNPVNKPHDISMHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30N2O7 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.20530130 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of Methyl 12-[1-(1,3-benzodioxole-5-carbonyloxy)ethyl]-5-hydroxy-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/2023/11/20d602e0-8625-11ee-9edf-658e6c3ef31a.jpg "2D Structure of Methyl 12-[1-(1,3-benzodioxole-5-carbonyloxy)ethyl]-5-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.86% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.81% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.22% | 96.77% |
| CHEMBL240 | Q12809 | HERG | 92.58% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.50% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.26% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.71% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.52% | 93.40% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.33% | 85.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.92% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.59% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.53% | 89.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.34% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.09% | 91.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.62% | 82.38% |
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 | 162984394 |
| LOTUS | LTS0145129 |
| wikiData | Q104985689 |