(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20R)-20-hydroxy-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | e07117f4-89ce-4f31-a7be-ef86b6d03123 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20R)-20-hydroxy-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3C(C=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)O)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
InChI | InChI=1S/C51H82O24/c1-19-31-26(74-51(19)11-10-48(3,75-51)18-66-44-39(63)37(61)33(57)27(15-52)69-44)14-24-30-23(7-9-50(24,31)5)49(4)8-6-22(12-21(49)13-25(30)55)68-47-43(73-45-40(64)36(60)32(56)20(2)67-45)42(35(59)29(17-54)71-47)72-46-41(65)38(62)34(58)28(16-53)70-46/h13,19-20,22-47,52-65H,6-12,14-18H2,1-5H3/t19-,20-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 |
InChI Key | IZVFEOLKXSRPKM-ZAWXKIITSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H82O24 |
Molecular Weight | 1079.20 g/mol |
Exact Mass | 1078.51960348 g/mol |
Topological Polar Surface Area (TPSA) | 376.00 Ų |
XlogP | -2.50 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.68% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.30% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.68% | 95.93% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.19% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.05% | 94.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 86.96% | 98.10% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.16% | 91.24% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.15% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 84.34% | 97.93% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.38% | 96.61% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.80% | 85.14% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.60% | 94.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.18% | 95.83% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.11% | 92.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.42% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 80.28% | 98.95% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.07% | 98.99% |
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.
Ligularia lamarum |
Ligularia subspicata |
Ligularia vellerea |
Solanum abutiloides |
PubChem | 162978219 |
LOTUS | LTS0187937 |
wikiData | Q105303001 |