[(5R,7R,9Z,12R,18R)-9-ethylidene-5-methyl-4,10-dioxo-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-en-7-yl]methyl acetate
Internal ID | e87bfa4a-8013-47bd-bca3-ee21ce2b3cef |
Taxonomy | Alkaloids and derivatives |
IUPAC Name | [(5R,7R,9Z,12R,18R)-9-ethylidene-5-methyl-4,10-dioxo-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-en-7-yl]methyl acetate |
SMILES (Canonical) | CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)COC(=O)C |
SMILES (Isomeric) | C/C=C\1/C[C@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)COC(=O)C |
InChI | InChI=1S/C20H25NO7/c1-4-13-9-20(11-26-12(2)22)19(3,28-20)18(24)25-10-14-5-7-21-8-6-15(16(14)21)27-17(13)23/h4-5,15-16H,6-11H2,1-3H3/b13-4-/t15-,16-,19+,20-/m1/s1 |
InChI Key | PSLAXCVGXXVNFJ-ALWXOEHVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H25NO7 |
Molecular Weight | 391.40 g/mol |
Exact Mass | 391.16310214 g/mol |
Topological Polar Surface Area (TPSA) | 94.70 Ų |
XlogP | 0.40 |
There are no found synonyms. |
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 | 97.65% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.78% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.58% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.15% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.88% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 84.73% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.52% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 82.18% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.30% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
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.
Jacobaea aquatica |
PubChem | 101621380 |
LOTUS | LTS0206955 |
wikiData | Q105214245 |