(2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 95ee311a-2bcd-4dff-882f-ccb0a16eef38
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C51H81NO20/c1-23(56)52-32-40(72-43-38(62)36(60)34(58)27(21-54)68-43)39(71-42-37(61)35(59)33(57)26(20-53)67-42)28(22-55)69-41(32)70-31-12-13-48(5)29(46(31,2)3)11-14-50(7)30(48)10-9-24-25-19-47(4,45(65)66-8)15-17-51(25,44(63)64)18-16-49(24,50)6/h9,25-43,53-55,57-62H,10-22H2,1-8H3,(H,52,56)(H,63,64)/t25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,47-,48-,49+,50+,51-/m0/s1
• InChI Key: PFZOLJHOXSOCLF-CYGBVSNVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₁NO₂₀
• Molecular Weight: 1028.20 g/mol
• Exact Mass: 1027.53519397 g/mol
• Topological Polar Surface Area (TPSA): 330.00 Ų
• XlogP: 0.80

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	99.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.00%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.42%	97.36%
CHEMBL2581	P07339	Cathepsin D	89.34%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.34%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	89.22%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.11%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.97%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.23%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.57%	95.50%
CHEMBL5028	O14672	ADAM10	83.09%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.85%	91.19%

Plants that contains it

• Glinus lotoides

Cross-Links

• PubChem: 162999636
• LOTUS: LTS0082383
• wikiData: Q105208259