(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9bbfb3d3-ac59-4d54-99f2-fea683c266f2
• 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,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h5,19-20,22-42,46-55H,6-18H2,1-4H3/t19?,20-,22-,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: IATOWVQMFQIWJG-XPCIHDEQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 0.30

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	98.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.18%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.63%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.26%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.35%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.21%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.49%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	88.23%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.02%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.97%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.76%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	85.37%	98.10%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.76%	94.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.56%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	82.14%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.41%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.48%	94.62%
CHEMBL2581	P07339	Cathepsin D	80.16%	98.95%

Plants that contains it

• Polygonatum sibiricum

Cross-Links

• PubChem: 11600446
• LOTUS: LTS0102300
• wikiData: Q105036283