Methyl 17-(1-hydroxyethyl)-7-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
| Internal ID | 12ae66a2-9370-4dd9-afe5-21a0c8f0088d |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl 17-(1-hydroxyethyl)-7-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CC(C1CC2CC3(C1N(C2=O)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O |
| SMILES (Isomeric) | CC(C1CC2CC3(C1N(C2=O)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O |
| InChI | InChI=1S/C22H26N2O5/c1-11(25)15-8-12-10-22(21(27)29-3)18-14(6-7-24(19(15)22)20(12)26)16-9-13(28-2)4-5-17(16)23-18/h4-5,9,11-12,15,19,23,25H,6-8,10H2,1-3H3 |
| InChI Key | OZUSKNIPJRUWKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 91.90 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of Methyl 17-(1-hydroxyethyl)-7-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/aeb235c0-85b3-11ee-b29c-8d8f67496014.jpg "2D Structure of Methyl 17-(1-hydroxyethyl)-7-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 96.38% | 98.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.71% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.14% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.81% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.73% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.59% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.54% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.16% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.90% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.58% | 86.92% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.12% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.65% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.06% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.67% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.14% | 92.98% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.52% | 90.24% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.34% | 96.76% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.30% | 100.00% |
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.
| Brya ebenus |
| Tabernaemontana calcarea |
| Tabernaemontana citrifolia |
| PubChem | 73746337 |
| LOTUS | LTS0270053 |
| wikiData | Q104250450 |