(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(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]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | e61133d1-b42d-49a6-a470-537bd1987430 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(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]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C(OC(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(OC(C(C3O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C9(O8)CCC(CO9)CO)C)C)C)CO)CO |
SMILES (Isomeric) | C[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7[C@@H]([C@]9(O8)CC[C@H](CO9)CO)C)C)C)CO)CO |
InChI | InChI=1S/C46H74O18/c1-20-29(16-48)59-43(40(33(20)51)63-42-37(55)35(53)34(52)30(17-49)60-42)62-39-31(18-50)61-41(38(56)36(39)54)58-24-8-10-44(3)23(13-24)5-6-25-26(44)9-11-45(4)27(25)14-28-32(45)21(2)46(64-28)12-7-22(15-47)19-57-46/h5,20-22,24-43,47-56H,6-19H2,1-4H3/t20-,21+,22+,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 | YKLQFJHOYKPXLL-XEGGNEBNSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C46H74O18 |
Molecular Weight | 915.10 g/mol |
Exact Mass | 914.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 276.00 Ų |
XlogP | 0.00 |
There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(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]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(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]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/febe9380-8684-11ee-a857-87c898aa5609.jpg)
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 | 98.32% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.20% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.76% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.07% | 95.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.04% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.31% | 96.61% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.80% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.04% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.83% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.71% | 89.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.53% | 94.62% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.07% | 94.08% |
CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.84% | 93.56% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.57% | 98.10% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.05% | 95.48% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.77% | 96.90% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.34% | 97.79% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.10% | 91.24% |
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.
Polygonatum zanlanscianense |
PubChem | 44575742 |
LOTUS | LTS0235492 |
wikiData | Q105349759 |