(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,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-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c088569e-3c8c-47e5-ab23-b4594e6267a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[2-[(3R,3aS,4S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-9-[(2S,3R,4S,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-3-yl]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C47H80O17/c1-42(2)26-12-16-46(7)27(44(26,5)15-13-29(42)62-39-35(56)31(52)23(51)20-59-39)9-10-28-45(6)14-11-21(30(45)22(50)17-47(28,46)8)43(3,4)64-41-37(58)34(55)38(25(19-49)61-41)63-40-36(57)33(54)32(53)24(18-48)60-40/h21-41,48-58H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,44-,45-,46-,47-/m1/s1
• InChI Key: DETMLMKPOGLPGK-DNXSHBJMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₇
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.53955108 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 1.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.73%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.45%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.03%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.68%	95.89%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	89.97%	91.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.56%	92.94%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	88.77%	87.16%
CHEMBL226	P30542	Adenosine A1 receptor	88.38%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.23%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.61%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.61%	94.75%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.88%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.44%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.93%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.30%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.67%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.43%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.19%	97.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.96%	97.29%

Plants that contains it

• Glinus lotoides

Cross-Links

• PubChem: 163030066
• LOTUS: LTS0211597
• wikiData: Q104977518