[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

Details

• Internal ID: fa9d110a-c7a1-457c-8f1c-6adb17d8611f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• InChI: InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-38(65)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-39(66)35(62)40(73-43-36(63)32(59)26(21-56)69-43)41(74-46)42(67)75-44-37(64)33(60)30(57)24(19-54)70-44/h8,23-41,43-46,54-66H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1
• InChI Key: ZGUGZUGPYPBJAQ-CGGDTZFRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₃
• Molecular Weight: 1089.20 g/mol
• Exact Mass: 1088.54033892 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: 1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.80%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.46%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	83.23%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.99%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	81.68%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.66%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.17%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.60%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.28%	97.36%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 54587154
• NPASS: NPC235405
• ChEMBL: CHEMBL1773986