methyl (12R,13S,14Z)-12-(acetyloxymethyl)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
| Internal ID | 26b0927b-925a-4ad4-895a-c0d47cbea79f |
| Taxonomy | Alkaloids and derivatives > Vallesaman alkaloids |
| IUPAC Name | methyl (12R,13S,14Z)-12-(acetyloxymethyl)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC |
| SMILES (Isomeric) | C/C=C/1\CN2CC[C@@H]1[C@@](C3=C(C2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC |
| InChI | InChI=1S/C22H26N2O4/c1-4-15-11-24-10-9-18(15)22(21(26)27-3,13-28-14(2)25)20-17(12-24)16-7-5-6-8-19(16)23-20/h4-8,18,23H,9-13H2,1-3H3/b15-4+/t18-,22+/m0/s1 |
| InChI Key | FFOLRDAPZBOCPV-UDFFUMBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (12R,13S,14Z)-12-(acetyloxymethyl)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4ad877d0-876a-11ee-87a8-6fcab8fa7391.jpg "2D Structure of methyl (12R,13S,14Z)-12-(acetyloxymethyl)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-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 | 99.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.88% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 90.47% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.20% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.10% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.91% | 83.82% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.65% | 91.65% |
| CHEMBL240 | Q12809 | HERG | 87.38% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.34% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.50% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.09% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.25% | 90.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.92% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.10% | 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.
| Alstonia angustiloba |
| Tabernaemontana dichotoma |
| Tabernaemontana divaricata |
| Tabernaemontana elegans |
| Tabernaemontana markgrafiana |
| PubChem | 101287841 |
| LOTUS | LTS0071173 |
| wikiData | Q104386353 |