[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Details

• Internal ID: cd860507-8f83-4aa2-8757-d5975a5bced8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• InChI: InChI=1S/C56H90O27S/c1-21(2)15-26(58)16-22(3)29-9-10-30-28-18-33(32-17-27(83-84(70,71)72)11-13-56(32,8)31(28)12-14-55(29,30)7)77-52-46(69)47(38(61)25(6)76-52)80-53-48(81-50-44(67)41(64)36(59)23(4)74-50)40(63)35(20-73-53)79-54-49(43(66)39(62)34(19-57)78-54)82-51-45(68)42(65)37(60)24(5)75-51/h12,15,22-25,27-30,32-54,57,59-69H,9-11,13-14,16-20H2,1-8H3,(H,70,71,72)/t22-,23-,24-,25-,27+,28+,29-,30+,32-,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56-/m1/s1
• InChI Key: KPJCYRJBDLPMMS-APHAPNEDSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₇S
• Molecular Weight: 1227.40 g/mol
• Exact Mass: 1226.53901876 g/mol
• Topological Polar Surface Area (TPSA): 424.00 Ų
• XlogP: -1.60

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	98.89%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.92%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.88%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.00%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.06%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.67%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.22%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.92%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.12%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.42%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.10%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.27%	86.33%
CHEMBL5028	O14672	ADAM10	86.02%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.28%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.69%	94.33%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.20%	92.78%
CHEMBL5255	O00206	Toll-like receptor 4	82.74%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.09%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	80.87%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.67%	91.07%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.31%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102362977
• LOTUS: LTS0127656
• wikiData: Q105144232