methyl (1S,14S,15E,18S)-18-(acetyloxymethyl)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | 6e2f5466-65aa-4c63-8844-7107faa84c31 |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (1S,14S,15E,18S)-18-(acetyloxymethyl)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN(C2CC3=C(C(=O)CC1C2(COC(=O)C)C(=O)OC)NC4=CC=CC=C34)C |
| SMILES (Isomeric) | C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@]2(COC(=O)C)C(=O)OC)NC4=CC=CC=C34)C |
| InChI | InChI=1S/C24H28N2O5/c1-5-15-12-26(3)21-10-17-16-8-6-7-9-19(16)25-22(17)20(28)11-18(15)24(21,23(29)30-4)13-31-14(2)27/h5-9,18,21,25H,10-13H2,1-4H3/b15-5-/t18-,21-,24-/m0/s1 |
| InChI Key | MOXXGTUIAARIFB-MBPOKQKMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28N2O5 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,14S,15E,18S)-18-(acetyloxymethyl)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dbdb67a0-8695-11ee-9956-9f52d41ba7b0.jpg "2D Structure of methyl (1S,14S,15E,18S)-18-(acetyloxymethyl)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-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 | 98.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 89.65% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.52% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.41% | 91.65% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.74% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.32% | 98.59% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.63% | 80.96% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.86% | 88.56% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.00% | 85.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.91% | 98.75% |
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.
| Gelsemium sempervirens |
| PubChem | 101744809 |
| LOTUS | LTS0062044 |
| wikiData | Q105169234 |