[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

Details

• Internal ID: b54e07ec-42e5-47f0-8432-fc18dd38cc8d
• 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)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)OC(=O)C)C)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)OC(=O)C)C)C)C)OC1
• InChI: InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-37-36(34(47)32(45)20(3)49-37)53-38-35(51-22(5)42)33(46)31(44)21(4)50-38/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-/m1/s1
• InChI Key: VSZDNXXXAMERPP-JBFSNKDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₃
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.43469209 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 3.10

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	99.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.36%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	94.09%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.97%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	90.53%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	89.36%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	85.94%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.27%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.28%	94.50%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.00%	94.00%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.66%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.76%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.19%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.10%	93.56%

Plants that contains it

• Liriope spicata

Cross-Links

• PubChem: 101998833
• LOTUS: LTS0153459
• wikiData: Q105292612