(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

Details

• Internal ID: 728e6652-dafa-44a3-b168-25d69d452c90
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)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(C(=O)C[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
• InChI Key: YEKZYRCPUZIPAI-GDLSWFEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₄
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.41395665 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.56%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.33%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.29%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.78%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	85.69%	98.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.44%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.74%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.69%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.66%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.21%	93.04%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.18%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.75%	97.50%

Plants that contains it

• Agave utahensis

Cross-Links

• PubChem: 44255061
• LOTUS: LTS0176821
• wikiData: Q105347288