(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

Details

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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

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Polygonatum zanlanscianense

Cross-Links

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PubChem 44575742
LOTUS LTS0235492
wikiData Q105349759