dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate
| Internal ID | c22e2189-862f-4601-ba6a-121d64d58722 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate |
| SMILES (Canonical) | CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C9C81CCN2C9CC(C1C(=O)OC)C1(C2)C(O1)C)C)C |
| SMILES (Isomeric) | C/C=C/1\CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C9C81CCN2C9CC(C1C(=O)OC)C1(C2)C(O1)C)C)C |
| InChI | InChI=1S/C42H48N4O6/c1-7-22-19-46-13-11-40-27-17-32-25(15-30(27)44(4)42(40,46)9-8-23(22)34(40)37(47)49-5)24-14-26-29(18-33(24)51-32)43(3)36-31-16-28-35(38(48)50-6)39(26,36)10-12-45(31)20-41(28)21(2)52-41/h7,14-15,17-18,21,23,28,31,34-36H,8-13,16,19-20H2,1-6H3/b22-7+ |
| InChI Key | GCALWROHTSRPCZ-QPJQQBGISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H48N4O6 |
| Molecular Weight | 704.90 g/mol |
| Exact Mass | 704.35738526 g/mol |
| Topological Polar Surface Area (TPSA) | 91.20 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/78af3450-85bc-11ee-b55e-19afd163b29e.jpg "2D Structure of dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 98.55% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.70% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.26% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.69% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.79% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.89% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.22% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.78% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.44% | 97.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.34% | 97.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.51% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.03% | 91.07% |
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.
| Petchia ceylanica |
| PubChem | 102079780 |
| LOTUS | LTS0093116 |
| wikiData | Q105006171 |