(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[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 | d30da4e3-25c9-4a3a-84ad-bb29b8933e61 |
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'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[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) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)CO |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@H](CO9)CO |
InChI | InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(15-46)17-57-45)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-39(62-41-38(55)34(51)31(48)20(2)58-41)36(53)33(50)29(61-42)18-56-40-37(54)35(52)32(49)28(16-47)60-40/h5,19-21,23-42,46-55H,6-18H2,1-4H3/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 | KLPGHLHMPHUYIW-SRRXYIDWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O18 |
Molecular Weight | 901.00 g/mol |
Exact Mass | 900.47186544 g/mol |
Topological Polar Surface Area (TPSA) | 276.00 Ų |
XlogP | -0.40 |
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 | 98.61% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.47% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.54% | 97.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.85% | 95.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.59% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.07% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.81% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.62% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.22% | 89.05% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.81% | 91.49% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.50% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.46% | 96.61% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.96% | 94.62% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.83% | 96.90% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.29% | 93.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.15% | 94.45% |
CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.95% | 94.08% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.71% | 93.04% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.35% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.56% | 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.
Lilium candidum |
PubChem | 10819544 |
LOTUS | LTS0163573 |
wikiData | Q105142747 |