[(1S,3S,15R,18R,19S,20S,21S,22S,23S,24R,25S,26S)-20,22,23,25-tetraacetyloxy-19,26-dihydroxy-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-21-yl]methyl acetate
Internal ID | bae07ed9-c62f-4ba2-afb1-fdc53c4d4200 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(1S,3S,15R,18R,19S,20S,21S,22S,23S,24R,25S,26S)-20,22,23,25-tetraacetyloxy-19,26-dihydroxy-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-21-yl]methyl acetate |
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)O)OC(=O)C)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)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
InChI | InChI=1S/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-26(49-18(3)39)30(52-21(6)42)35(15-47-17(2)38)29(51-20(5)41)25(43)28(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16-,24-,25-,26+,27+,28-,29-,30-,33-,34+,35+,36+/m1/s1 |
InChI Key | XQFNOBWSYMSZPY-PFDLSHENSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H45NO17 |
Molecular Weight | 763.70 g/mol |
Exact Mass | 763.26874897 g/mol |
Topological Polar Surface Area (TPSA) | 247.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
![2D Structure of [(1S,3S,15R,18R,19S,20S,21S,22S,23S,24R,25S,26S)-20,22,23,25-tetraacetyloxy-19,26-dihydroxy-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-21-yl]methyl acetate 2D Structure of [(1S,3S,15R,18R,19S,20S,21S,22S,23S,24R,25S,26S)-20,22,23,25-tetraacetyloxy-19,26-dihydroxy-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-21-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aeaa57d0-864e-11ee-8a85-53321e047f56.jpg)
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 | 98.73% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.11% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.24% | 82.69% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.98% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.27% | 91.49% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.32% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.07% | 94.00% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.41% | 81.11% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.86% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.53% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
CHEMBL2535 | P11166 | Glucose transporter | 83.24% | 98.75% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.84% | 96.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.50% | 92.62% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.30% | 96.67% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 81.62% | 97.50% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.31% | 93.10% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.04% | 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.
Plenckia populnea |
PubChem | 162948786 |
LOTUS | LTS0060514 |
wikiData | Q105339663 |