[(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21-acetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-propanoyloxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-24-yl] benzoate
Internal ID | 0e71fc34-954d-4984-982e-6a850b3e8bdf |
Taxonomy | Alkaloids and derivatives |
IUPAC Name | [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21-acetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-propanoyloxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-24-yl] benzoate |
SMILES (Canonical) | CCC(=O)OC1C2C(C34C(C(C(C(C3(C1OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C(C(C6=C(C=CC=N6)C(=O)OCC2(O4)C)C)C)(C)O)OC(=O)C7=CC=CC=C7 |
SMILES (Isomeric) | CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@]34[C@@]([C@H]([C@@H]([C@@H]([C@]3([C@@H]1OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)[C@H]([C@H](C6=C(C=CC=N6)C(=O)OC[C@@]2(O4)C)C)C)(C)O)OC(=O)C7=CC=CC=C7 |
InChI | InChI=1S/C47H51NO17/c1-8-31(51)61-35-32-36(62-41(54)28-16-11-9-12-17-28)47-45(7,57)37(63-40(53)25(3)24(2)33-30(20-15-21-48-33)43(56)59-22-44(32,6)65-47)34(52)38(64-42(55)29-18-13-10-14-19-29)46(47,23-58-26(4)49)39(35)60-27(5)50/h9-21,24-25,32,34-39,52,57H,8,22-23H2,1-7H3/t24-,25+,32-,34+,35-,36-,37+,38+,39-,44+,45+,46+,47+/m1/s1 |
InChI Key | MSSOSOXUURLBHN-UQNHUSQDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H51NO17 |
Molecular Weight | 901.90 g/mol |
Exact Mass | 901.31569916 g/mol |
Topological Polar Surface Area (TPSA) | 247.00 Ų |
XlogP | 3.70 |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.23% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.88% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.80% | 86.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.75% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.68% | 85.14% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.02% | 81.11% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.91% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.47% | 89.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.71% | 91.11% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.89% | 93.10% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.29% | 82.69% |
CHEMBL2535 | P11166 | Glucose transporter | 86.77% | 98.75% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.41% | 83.00% |
CHEMBL5028 | O14672 | ADAM10 | 84.77% | 97.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.36% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.91% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.85% | 96.00% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.83% | 87.67% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.62% | 96.67% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.21% | 95.56% |
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 phellomanus |
PubChem | 636830 |
LOTUS | LTS0053167 |
wikiData | Q105171378 |