[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

Details

• Internal ID: 3703108b-4b1c-43af-a5b6-5923e977230a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• InChI: InChI=1S/C51H82O26/c1-19(18-69-46-41(66)37(62)34(59)27(14-52)72-46)5-8-32(58)71-26-12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-31(57)51(25,4)33(26)20(2)56)70-47-43(68)40(65)44(30(17-55)75-47)76-49-45(39(64)36(61)29(16-54)74-49)77-48-42(67)38(63)35(60)28(15-53)73-48/h19,21-30,33-49,52-55,59-68H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1
• InChI Key: IGRSMGPJQAPKOV-ILQALCAMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₆
• Molecular Weight: 1111.20 g/mol
• Exact Mass: 1110.50943272 g/mol
• Topological Polar Surface Area (TPSA): 418.00 Ų
• XlogP: -3.90

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	98.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.21%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.96%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	91.54%	92.50%
CHEMBL4302	P08183	P-glycoprotein 1	89.90%	92.98%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.58%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.00%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.94%	96.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.64%	94.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.36%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	85.26%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	85.19%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.87%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.67%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	84.05%	98.10%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.48%	97.50%
CHEMBL3524	P56524	Histone deacetylase 4	83.38%	92.97%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.26%	82.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.97%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.44%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.32%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.98%	96.47%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.77%	89.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.48%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.27%	89.00%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 163056689
• LOTUS: LTS0222567
• wikiData: Q105112785