(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7R,8R,9S,12S,13R,16S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | e7afdb96-e2ad-4483-9c57-7eaf89d8bba9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7R,8R,9S,12S,13R,16S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)CO)OC1 |
SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)CO)OC1 |
InChI | InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)27(16-46)30-28(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-39(61-41-36(53)34(51)32(49)21(3)57-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)20(2)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 |
InChI Key | HNWUTIDLRGRBEP-LXEWJUBZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O17 |
Molecular Weight | 885.00 g/mol |
Exact Mass | 884.47695082 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | 0.10 |
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 | 98.68% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.43% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.48% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.01% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.40% | 89.05% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.85% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.81% | 97.25% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.87% | 95.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.88% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.92% | 94.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.22% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.35% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.30% | 96.61% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.23% | 94.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.47% | 92.62% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.41% | 91.71% |
CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.27% | 94.01% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.94% | 97.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.82% | 94.73% |
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.
Asparagus officinalis |
PubChem | 162970191 |
LOTUS | LTS0204475 |
wikiData | Q105031097 |