(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 4e18aa4b-7fb8-4e21-8c03-12badee4944f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-36(53)33(50)38(28(17-46)59-41)61-40-35(52)32(49)37(21(3)57-40)60-39-34(51)31(48)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-,45-/m1/s1
• InChI Key: SDKBQVMCOACPED-HICHNXSTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.78%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.10%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.91%	95.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.08%	91.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.02%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.54%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.95%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.77%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	85.65%	94.75%
CHEMBL2581	P07339	Cathepsin D	85.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.39%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	83.83%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.21%	94.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.74%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.65%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	81.23%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.15%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.04%	94.08%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.54%	96.39%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.41%	89.05%

Plants that contains it

• Trillium erectum

Cross-Links

• PubChem: 101618773
• LOTUS: LTS0181330
• wikiData: Q105250699