[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

Details

• Internal ID: 4a2f20a4-322a-48b8-8cad-17ca0a54509a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
• InChI: InChI=1S/C56H84O24/c1-25(58)32-16-19-56(68)54(32,6)37(78-49(66)29-12-10-9-11-13-29)22-36-53(5)17-15-31(20-30(53)14-18-55(36,56)67)75-38-21-33(69-7)45(26(2)72-38)79-52-48(74-28(4)59)47(70-8)46(27(3)73-52)80-51-44(65)42(63)40(61)35(77-51)24-71-50-43(64)41(62)39(60)34(23-57)76-50/h9-13,26-27,30-48,50-52,57,60-65,67-68H,14-24H2,1-8H3/t26-,27-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48-,50-,51+,52+,53+,54+,55+,56-/m1/s1
• InChI Key: LDJUITGOJGZVRP-IFQJYSHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₄O₂₄
• Molecular Weight: 1141.20 g/mol
• Exact Mass: 1140.53525354 g/mol
• Topological Polar Surface Area (TPSA): 344.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.24%	94.62%
CHEMBL1937	Q92769	Histone deacetylase 2	91.01%	94.75%
CHEMBL5028	O14672	ADAM10	90.41%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.09%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.22%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.22%	96.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.12%	89.44%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.00%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.70%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.38%	91.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.76%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.95%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.53%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.52%	94.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.12%	89.67%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.41%	92.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.35%	100.00%

Plants that contains it

• Caralluma stalagmifera

Cross-Links

• PubChem: 162858996
• LOTUS: LTS0079656
• wikiData: Q105150249