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

Details

• Internal ID: b01d4292-6ef0-4372-9eb3-1590ae6df0b1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,6S)-6-[(2R,3R,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C57H96O29/c1-21(20-77-51-44(73)40(69)36(65)31(15-58)79-51)5-10-28(63)22(2)25-8-9-26-24-7-6-23-13-30(29(64)14-57(23,4)27(24)11-12-56(25,26)3)78-52-47(76)43(72)48(35(19-62)83-52)84-55-50(86-54-46(75)42(71)38(67)33(17-60)81-54)49(39(68)34(18-61)82-55)85-53-45(74)41(70)37(66)32(16-59)80-53/h13,21-22,24-55,58-76H,5-12,14-20H2,1-4H3/t21-,22-,24-,25+,26-,27-,28?,29+,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-,55-,56+,57-/m0/s1
• InChI Key: VLYIKJYIZXEYKF-RAYMYPRPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₆O₂₉
• Molecular Weight: 1245.40 g/mol
• Exact Mass: 1244.60372702 g/mol
• Topological Polar Surface Area (TPSA): 477.00 Ų
• XlogP: -3.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.44%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.24%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.18%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.52%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.99%	92.86%
CHEMBL4581	P52732	Kinesin-like protein 1	84.89%	93.18%
CHEMBL5255	O00206	Toll-like receptor 4	84.80%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.09%	89.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.86%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.78%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.67%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.53%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.66%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.15%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.01%	86.33%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.57%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.80%	93.56%

Plants that contains it

• Tribulus pentandrus

Cross-Links

• PubChem: 101361935
• LOTUS: LTS0131658
• wikiData: Q105288830