(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c97e958c-504b-4de8-9aa8-5d7a38cb3a45
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C9(O8)CCC(CO9)C)C)C)C)CO)O)C)O)O
• SMILES (Isomeric): CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7[C@@H]([C@]9(O8)CC[C@H](CO9)C)C)C)C)CO)O)C)O)O
• InChI: InChI=1S/C47H76O15/c1-8-30-36(51)34(49)22(3)42(58-30)60-40-37(52)32(19-48)59-44(41(40)61-43-39(54)38(53)35(50)24(5)56-43)57-26-12-14-45(6)25(17-26)9-10-27-28(45)13-15-46(7)29(27)18-31-33(46)23(4)47(62-31)16-11-21(2)20-55-47/h9,21-24,26-44,48-54H,8,10-20H2,1-7H3/t21-,22-,23+,24+,26+,27-,28+,29+,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41-,42+,43+,44-,45+,46+,47-/m1/s1
• InChI Key: VOQZCRSCIHPFTL-TVQWXZHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₅
• Molecular Weight: 881.10 g/mol
• Exact Mass: 880.51842171 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 3.80

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	98.92%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.18%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.76%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.80%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.66%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.55%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	88.45%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.76%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.18%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	83.58%	98.10%
CHEMBL1914	P06276	Butyrylcholinesterase	83.25%	95.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.19%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.95%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.59%	94.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.97%	94.08%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.25%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.92%	92.86%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.66%	94.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.20%	91.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

• Allium senescens

Cross-Links

• PubChem: 162935731
• LOTUS: LTS0214195
• wikiData: Q105290361