[(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-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 | fe303d05-70b4-4c25-8997-6a6c758418ca |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-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) | CCC1CCC(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C |
SMILES (Isomeric) | CC[C@@H]1CCC(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C |
InChI | InChI=1S/C44H51NO18/c1-9-27-17-18-30(51)61-36-34(58-24(4)48)38(62-39(52)28-14-11-10-12-15-28)43(21-55-22(2)46)37(60-26(6)50)33(57-23(3)47)31-35(59-25(5)49)44(43,42(36,8)54)63-41(31,7)20-56-40(53)29-16-13-19-45-32(27)29/h10-16,19,27,31,33-38,54H,9,17-18,20-21H2,1-8H3/t27-,31-,33-,34+,35+,36+,37-,38+,41+,42+,43-,44+/m1/s1 |
InChI Key | JXYRJECRZDRDLF-VKGYQEPUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H51NO18 |
Molecular Weight | 881.90 g/mol |
Exact Mass | 881.31061378 g/mol |
Topological Polar Surface Area (TPSA) | 253.00 Ų |
XlogP | 2.30 |
There are no found synonyms. |
![2D Structure of [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-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 2D Structure of [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-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](https://plantaedb.com/storage/docs/compounds/2023/11/ff4f7720-8543-11ee-952d-270b50a96505.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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.18% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.96% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.51% | 99.23% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.65% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.21% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.89% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 88.20% | 97.50% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.95% | 94.62% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.71% | 81.11% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.84% | 92.62% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.58% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.46% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.37% | 93.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.16% | 83.00% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.54% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.28% | 94.00% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 81.39% | 89.92% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.68% | 96.67% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 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.
Pleurostylia opposita |
PubChem | 162850894 |
LOTUS | LTS0049415 |
wikiData | Q105136868 |