Methyl 17-ethyl-14-hydroxy-3-[[12-(2-hydroxyethyl)-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
| Internal ID | 728dd107-827a-4ea1-bb20-fe66b184e75d |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl 17-ethyl-14-hydroxy-3-[[12-(2-hydroxyethyl)-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2O)CCC4=C3N(C5=C4C=C(C=C5)OC)CC6=CC7(CC(=C8C9(C7N(C6)CC9)C1=CC=CC=C1N8)C(=O)OC)CCO)C(=O)OC |
| SMILES (Isomeric) | CCC1CC2CC3(C1N(C2O)CCC4=C3N(C5=C4C=C(C=C5)OC)CC6=CC7(CC(=C8C9(C7N(C6)CC9)C1=CC=CC=C1N8)C(=O)OC)CCO)C(=O)OC |
| InChI | InChI=1S/C44H52N4O7/c1-5-26-18-27-21-44(41(52)55-4)36(26)47(38(27)50)15-12-29-30-19-28(53-2)10-11-34(30)48(37(29)44)24-25-20-42(14-17-49)22-31(39(51)54-3)35-43(13-16-46(23-25)40(42)43)32-8-6-7-9-33(32)45-35/h6-11,19-20,26-27,36,38,40,45,49-50H,5,12-18,21-24H2,1-4H3 |
| InChI Key | PLQSKXBNHSCZCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H52N4O7 |
| Molecular Weight | 748.90 g/mol |
| Exact Mass | 748.38360001 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of Methyl 17-ethyl-14-hydroxy-3-[[12-(2-hydroxyethyl)-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl]-7-methoxy-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/b82f0910-8756-11ee-9284-4967ddff61d0.jpg "2D Structure of Methyl 17-ethyl-14-hydroxy-3-[[12-(2-hydroxyethyl)-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl]-7-methoxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 97.80% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.24% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 96.18% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.08% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.83% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.54% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.58% | 98.59% |
| CHEMBL240 | Q12809 | HERG | 92.35% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.07% | 95.83% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.66% | 97.28% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 88.49% | 90.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.24% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.56% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.21% | 98.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.85% | 91.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.10% | 95.17% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.95% | 85.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.79% | 95.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.72% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.68% | 93.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.20% | 94.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.51% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.61% | 91.65% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.55% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
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.
| Tabernaemontana sphaerocarpa |
| PubChem | 75034365 |
| LOTUS | LTS0059071 |
| wikiData | Q105211152 |