methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
| Internal ID | f1a5e790-e7db-4a94-8f5b-b27444bae20a |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C45C3(N(C6=CC(=C(C=C64)OC)OC)C)OC2C5)(CO)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=CC(=C(C=C64)OC)OC)C)O[C@H]2C5)(CO)C(=O)OC |
| InChI | InChI=1S/C24H30N2O6/c1-6-13-11-26-19-8-14(13)22(12-27,21(28)31-5)23-10-20(26)32-24(19,23)25(2)16-9-18(30-4)17(29-3)7-15(16)23/h6-7,9,14,19-20,27H,8,10-12H2,1-5H3/b13-6-/t14-,19-,20-,22-,23-,24-/m0/s1 |
| InChI Key | YLRQRZCVQVQPKW-HUIGVSQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30N2O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/32b45c60-84ae-11ee-b9d5-8f1a54dd5457.jpg "2D Structure of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-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 | 99.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.95% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.14% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.46% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.77% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.46% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.53% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.14% | 96.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.08% | 91.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.74% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.94% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
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 lanceolata |
| Alstonia lanceolifera |
| Alstonia lenormandii |
| PubChem | 163190662 |
| LOTUS | LTS0143318 |
| wikiData | Q105350267 |