(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: eb44213c-5296-4df8-b111-c8c5d09c3571
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C52H88O21/c1-21-32(56)36(60)40(64)45(68-21)71-27-20-67-44(39(63)35(27)59)72-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-46-41(65)37(61)34(58)26(18-53)70-46)31(49)23(54)16-51(28,8)52(29,9)17-25(42(50)47(30,2)3)69-43-38(62)33(57)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-,46-,49-,50-,51-,52+/m0/s1
• InChI Key: RDXCULXTGKDVSA-BABSUADLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₈O₂₁
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.58180981 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: -0.10

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	98.56%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.21%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.91%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.36%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.95%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.74%	92.88%
CHEMBL1951	P21397	Monoamine oxidase A	90.54%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.54%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	88.88%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.86%	95.89%
CHEMBL3589	P55263	Adenosine kinase	88.48%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.77%	96.77%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.71%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.48%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.68%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.68%	97.86%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.58%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	83.52%	95.93%
CHEMBL259	P32245	Melanocortin receptor 4	83.15%	95.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.97%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.69%	90.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.91%	96.21%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.38%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.35%	100.00%

Plants that contains it

• Glinus lotoides

Cross-Links

• PubChem: 163025140
• LOTUS: LTS0209829
• wikiData: Q105234521