[19,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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 | df34e428-58d8-4ab7-b9a0-6bad20c91c52 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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(C34C(C(C(C(C3(C(C2OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C)C(O4)(COC(=O)C6=C1N=CC=C6)C)OC(=O)C)C |
SMILES (Isomeric) | CCC1CCC(=O)OC2C(C34C(C(C(C(C3(C(C2OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C)C(O4)(COC(=O)C6=C1N=CC=C6)C)OC(=O)C)C |
InChI | InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(58-26(6)49)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(59-27(7)50)43(44,21-54-23(3)46)39(36(34)57-25(5)48)61-40(52)29-14-11-10-12-15-29/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3 |
InChI Key | PWFIPRRXNKFZDH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H51NO17 |
Molecular Weight | 865.90 g/mol |
Exact Mass | 865.31569916 g/mol |
Topological Polar Surface Area (TPSA) | 233.00 Ų |
XlogP | 3.50 |
There are no found synonyms. |
![2D Structure of [19,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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 [19,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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/e5210080-86ff-11ee-a186-f931dcbc2cac.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 | 98.20% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.06% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.41% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.71% | 99.23% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.71% | 91.49% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.75% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.36% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.07% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.11% | 83.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 85.26% | 97.50% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.30% | 91.11% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.27% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.13% | 81.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.70% | 95.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.64% | 94.00% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 82.40% | 89.92% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.03% | 94.62% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.83% | 96.00% |
CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.17% | 91.43% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.22% | 95.71% |
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 | 162972176 |
LOTUS | LTS0103410 |
wikiData | Q105215806 |