(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 94a62443-e58f-4e9a-b06c-4cdce80a9876
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29+,32+,33-,34+,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1
• InChI Key: VPRXKSGJJTXNTG-KTLKDTDESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₂O₂₂
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.52977424 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: 4.30

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.12%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.73%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.09%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	90.83%	92.98%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.43%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.83%	95.50%
CHEMBL5028	O14672	ADAM10	86.56%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.48%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.79%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	84.76%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.52%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.23%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.81%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.42%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	83.36%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.77%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.49%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.28%	92.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.04%	89.44%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.67%	91.07%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.49%	90.24%

Plants that contains it

• Tragopogon pratensis

Cross-Links

• PubChem: 101630941
• LOTUS: LTS0059260
• wikiData: Q105290960