(1R,2R,4R,6R,7S,8R,9S,12S,13S,16R,18S)-16-[(2S,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one

Details

• Internal ID: 04913c22-f5f5-406e-b987-60c98b2ab7d4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2R,4R,6R,7S,8R,9S,12S,13S,16R,18S)-16-[(2S,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one
• InChI: InChI=1S/C62H102O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71)31(68)21-84-56)50(42(73)36(18-65)89-59)90-55-46(77)39(70)30(67)20-83-55/h22-28,30-59,63-65,67-80H,7-21H2,1-6H3/t22-,23-,24-,25-,26+,27-,28+,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-,58+,59-,60-,61-,62+/m0/s1
• InChI Key: QKXJVGUKXZMXGY-IMNCHYAOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₂O₃₂
• Molecular Weight: 1359.50 g/mol
• Exact Mass: 1358.6354211 g/mol
• Topological Polar Surface Area (TPSA): 490.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	95.20%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.82%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.54%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.95%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.33%	96.21%
CHEMBL4302	P08183	P-glycoprotein 1	88.29%	92.98%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.10%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.76%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.72%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.92%	92.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.24%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.82%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	84.74%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.25%	90.71%
CHEMBL237	P41145	Kappa opioid receptor	83.60%	98.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.47%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.99%	96.61%
CHEMBL1871	P10275	Androgen Receptor	82.97%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.90%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.28%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.82%	92.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.16%	95.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.06%	94.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.96%	92.86%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.79%	97.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.72%	94.73%
CHEMBL3820	P35557	Hexokinase type IV	80.37%	91.96%

Plants that contains it

• Ipheion uniflorum

Cross-Links

• PubChem: 162917730
• LOTUS: LTS0075925
• wikiData: Q105223385