(2R,3R,4S,5S,6R)-2-[[(3S,5R,7R,8R,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: af91d930-32de-49c0-b93c-27ccde19b5be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,7R,8R,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C42H72O14/c1-20(2)10-9-13-41(7,56-37-35(52)33(50)31(48)24(19-44)54-37)21-11-15-40(6)29(21)22(45)16-26-39(5)14-12-27(46)38(3,4)25(39)17-28(42(26,40)8)55-36-34(51)32(49)30(47)23(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41-,42-/m0/s1
• InChI Key: CBEHEBUBNAGGKC-BLUXOVIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₄
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.49220697 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.35%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.68%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.00%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.88%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.55%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.52%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.21%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.03%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.94%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.77%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.49%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.01%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	82.72%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.82%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.31%	90.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.12%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.94%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.79%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.22%	96.61%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 163015232
• LOTUS: LTS0016983
• wikiData: Q104952268