methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-18-hydroxy-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-17-carboxylate
| Internal ID | 59b44b40-e815-40f2-912a-0e02bcd4f094 |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-18-hydroxy-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-17-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C4(C2CC5(C3N(C6=C5C=C(C=C6)OC)C)C4O)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@]4([C@@H]2C[C@@]5([C@@H]3N(C6=C5C=C(C=C6)OC)C)[C@@H]4O)C(=O)OC |
| InChI | InChI=1S/C23H28N2O4/c1-5-12-11-25-17-9-14(12)23(21(27)29-4)18(25)10-22(20(23)26)15-8-13(28-3)6-7-16(15)24(2)19(17)22/h5-8,14,17-20,26H,9-11H2,1-4H3/b12-5-/t14-,17-,18-,19+,20-,22+,23+/m0/s1 |
| InChI Key | BHMFSCOVSFQYAV-IQPRKWHBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-18-hydroxy-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cfd46120-8761-11ee-987b-135b70637392.jpg "2D Structure of methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-18-hydroxy-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-17-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 | 98.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.56% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.32% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.25% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.28% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.33% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.00% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
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 angustifolia |
| PubChem | 163001357 |
| LOTUS | LTS0250907 |
| wikiData | Q104936104 |