(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

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Polygonatum zanlanscianense

Cross-Links

• PubChem: 44575742
• LOTUS: LTS0235492
• wikiData: Q105349759