[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate

Details

• Internal ID: fe4b714b-64be-4752-9e53-1aa860395c2e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate
• InChI: InChI=1S/C49H78O18/c1-22(2)9-12-30(52)23(3)37-31(64-46-42(57)40(55)38(53)34(20-50)65-46)19-29-27-11-10-25-17-26(51)18-36(49(25,5)28(27)13-14-48(29,37)4)67-47-43(58)41(56)39(54)35(66-47)21-63-45(59)24-15-32(60-6)44(62-8)33(16-24)61-7/h15-16,22-23,25-31,34-43,46-47,50-58H,9-14,17-21H2,1-8H3/t23-,25+,26-,27-,28+,29+,30+,31+,34-,35-,36-,37+,38-,39-,40+,41+,42-,43-,46-,47+,48+,49+/m1/s1
• InChI Key: CJAONFHPXWHKGS-AQRANOECSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₁₈
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.51881563 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.48%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.18%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.17%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.26%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	90.12%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.99%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.98%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.47%	97.25%
CHEMBL1871	P10275	Androgen Receptor	89.39%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.88%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	87.21%	93.18%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.84%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.87%	90.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.43%	98.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.92%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.49%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.22%	99.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.81%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.80%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.73%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.48%	91.07%
CHEMBL5028	O14672	ADAM10	80.14%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.02%	90.00%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 11491537
• LOTUS: LTS0070852
• wikiData: Q104960734