methyl (1R,9R,10S,12S,13Z,18R)-13-ethylidene-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
| Internal ID | ae73bb51-f7aa-4250-a503-6e6cec02ec4f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (1R,9R,10S,12S,13Z,18R)-13-ethylidene-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC34C(C1CC2C3N(C5=C4C=CC(=C5)OC)C)C(=O)OC |
| SMILES (Isomeric) | C/C=C/1\CN2CC[C@]34[C@@H]([C@@H]1C[C@H]2[C@@H]3N(C5=C4C=CC(=C5)OC)C)C(=O)OC |
| InChI | InChI=1S/C22H28N2O3/c1-5-13-12-24-9-8-22-16-7-6-14(26-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)27-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+/t15-,18+,19+,20+,22+/m1/s1 |
| InChI Key | YNZQTHCMRFWODK-FAKAHEQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O3 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9R,10S,12S,13Z,18R)-13-ethylidene-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/49c271b0-837c-11ee-9120-3fcd38e6501d.jpg "2D Structure of methyl (1R,9R,10S,12S,13Z,18R)-13-ethylidene-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-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 | 99.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.56% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.46% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.63% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.56% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.47% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.41% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.10% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.65% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.61% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.33% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.64% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.88% | 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.
| Alstonia balansae |
| PubChem | 163186029 |
| LOTUS | LTS0122838 |
| wikiData | Q105351184 |