[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate

Details

• Internal ID: 7af90f44-a28b-4a0b-8c2c-e8a0bf9d67df
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate
• InChI: InChI=1S/C54H86O24/c1-23-45(31(58)17-38(68-23)73-30-11-12-50(7)29(16-30)10-13-53(65)36(50)21-37(72-28(6)57)51(8)52(64,27(5)56)14-15-54(51,53)66)75-39-18-32(59)46(24(2)69-39)76-40-19-33(60)47(25(3)70-40)77-41-20-34(67-9)48(26(4)71-41)78-49-44(63)43(62)42(61)35(22-55)74-49/h10,23-26,30-49,55,58-66H,11-22H2,1-9H3/t23-,24-,25-,26-,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,48-,49+,50+,51-,52-,53+,54-/m1/s1
• InChI Key: BXJSGQKOWHLZGA-INAHSTDISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₄
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.55090361 g/mol
• Topological Polar Surface Area (TPSA): 347.00 Ų
• XlogP: -1.30

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	98.98%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.35%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.66%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.57%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.04%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.13%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.87%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.39%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	86.55%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.29%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.79%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.73%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.60%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	83.92%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.29%	91.07%
CHEMBL5028	O14672	ADAM10	81.97%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.79%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.62%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.66%	97.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.45%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.22%	95.50%

Plants that contains it

• Asclepias incarnata

Cross-Links

• PubChem: 101024577
• LOTUS: LTS0127772
• wikiData: Q104948033