(3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
Internal ID | ff400c57-1523-4fc2-8f42-580f2d418d3d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one |
SMILES (Canonical) | CC1CC(=O)OC12CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@@H]1CC(=O)O[C@@]12CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C |
InChI | InChI=1S/C48H76O23/c1-21-13-29(54)71-48(21)12-11-44(3)23-5-6-27-43(2,22(23)7-10-45(44,48)4)9-8-28(46(27,17-50)18-51)68-39-35(60)33(58)32(57)26(67-39)16-64-40-36(30(55)24(53)15-63-40)69-41-37(34(59)31(56)25(14-49)66-41)70-42-38(61)47(62,19-52)20-65-42/h21,24-28,30-42,49-53,55-62H,5-20H2,1-4H3/t21-,24+,25-,26-,27-,28+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43-,44+,45+,47-,48+/m1/s1 |
InChI Key | GMURDWKGFBCUGP-OUCMIDFESA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H76O23 |
Molecular Weight | 1021.10 g/mol |
Exact Mass | 1020.47773867 g/mol |
Topological Polar Surface Area (TPSA) | 363.00 Ų |
XlogP | -3.80 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.09% | 95.93% |
CHEMBL220 | P22303 | Acetylcholinesterase | 93.78% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.19% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.12% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.32% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.69% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.25% | 89.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.09% | 95.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.77% | 95.71% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.64% | 92.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.54% | 92.88% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.47% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.43% | 96.43% |
CHEMBL233 | P35372 | Mu opioid receptor | 85.33% | 97.93% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.68% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.32% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.21% | 91.07% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.96% | 96.09% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.81% | 95.83% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.42% | 97.05% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.27% | 92.94% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.79% | 96.90% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.89% | 95.38% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.43% | 96.38% |
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.
Bellevalia paradoxa |
PubChem | 11815556 |
LOTUS | LTS0176940 |
wikiData | Q105012178 |