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

Details

• Internal ID: 763bd1e8-4b28-42d1-9ca6-422b1e4174ae
• 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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C54H88O23/c1-23-32(59)36(63)40(67)44(70-23)75-43-39(66)35(62)28(21-57)73-47(43)76-42-38(65)34(61)27(20-56)72-46(42)74-31-11-12-50(4)29(51(31,5)22-58)10-13-53(7)30(50)9-8-24-25-18-49(2,3)14-16-54(25,17-15-52(24,53)6)48(69)77-45-41(68)37(64)33(60)26(19-55)71-45/h8,23,25-47,55-68H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
• InChI Key: RJAYNHZZCRJAEA-LVWWUIBPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₃
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.57163905 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: 0.20

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	97.89%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.12%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.43%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.47%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.85%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.64%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.63%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.37%	86.92%
CHEMBL2581	P07339	Cathepsin D	81.06%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.82%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	80.53%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.33%	94.00%

Plants that contains it

• Medicago hybrida

Cross-Links

• PubChem: 102177052
• LOTUS: LTS0082472
• wikiData: Q105237336