[(1R,3R,15S,18S,19R,20R,21R,22S,23S,24S,25R,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
Internal ID | 55ff1d3d-0343-40d1-be29-216645103247 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(1R,3R,15S,18S,19R,20R,21R,22S,23S,24S,25R,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate |
SMILES (Canonical) | CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C |
SMILES (Isomeric) | C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@H]4[C@@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C |
InChI | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(59-26(6)49)42(20-54-22(2)45)36(61-38(51)27-13-10-9-11-14-27)32(57-24(4)47)34(60-37(21)50)41(8,53)43(42,62-40)33(30)58-25(5)48/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30-,31-,32-,33+,34-,35+,36-,40-,41-,42+,43+/m0/s1 |
InChI Key | WQXGLECMNMWOGT-KFFXVKLESA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H49NO18 |
Molecular Weight | 867.80 g/mol |
Exact Mass | 867.29496371 g/mol |
Topological Polar Surface Area (TPSA) | 253.00 Ų |
XlogP | 2.20 |
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 |
---|---|---|---|---|
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.87% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.66% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.40% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.40% | 99.23% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.18% | 81.11% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.64% | 82.69% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.25% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.97% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.47% | 93.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.21% | 97.25% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.22% | 96.00% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.98% | 87.67% |
CHEMBL5028 | O14672 | ADAM10 | 85.54% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.30% | 89.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.54% | 83.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
CHEMBL2535 | P11166 | Glucose transporter | 82.86% | 98.75% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.67% | 94.62% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.59% | 95.17% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.98% | 96.67% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.36% | 100.00% |
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.
Euonymus fortunei |
PubChem | 163195622 |
LOTUS | LTS0252288 |
wikiData | Q105311040 |