(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6S,6'R,7S,8R,9S,12S,13R,16S)-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | cace4281-e8b8-4d22-af47-2d282ec5b7bf |
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)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6S,6'R,7S,8R,9S,12S,13R,16S)-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC |
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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O[C@H]1OC |
InChI | InChI=1S/C46H74O18/c1-19-9-14-46(64-40(19)56-6)20(2)30-27(63-46)16-26-24-8-7-22-15-23(10-12-44(22,4)25(24)11-13-45(26,30)5)59-43-39(62-42-38(55)34(51)31(48)21(3)58-42)36(53)33(50)29(61-43)18-57-41-37(54)35(52)32(49)28(17-47)60-41/h7,19-21,23-43,47-55H,8-18H2,1-6H3/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+,46+/m1/s1 |
InChI Key | XHFVYNXQHCBWGA-XZZWQJPESA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H74O18 |
Molecular Weight | 915.10 g/mol |
Exact Mass | 914.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 265.00 Ų |
XlogP | 0.90 |
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 | 99.07% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.14% | 95.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.91% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.55% | 89.05% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.83% | 94.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.78% | 95.89% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.76% | 86.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
CHEMBL1871 | P10275 | Androgen Receptor | 88.44% | 96.43% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.78% | 95.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.48% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.50% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.22% | 92.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.92% | 92.94% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.81% | 86.92% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.06% | 96.90% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.61% | 97.79% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.01% | 94.75% |
CHEMBL5028 | O14672 | ADAM10 | 80.99% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 80.59% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
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.
Lilium candidum |
PubChem | 10581620 |
LOTUS | LTS0032750 |
wikiData | Q105328091 |