(1S,2R,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-16-[(2S,3S,4S,5R,6S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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: b0bb49d4-423b-409d-9837-50c62ecce59f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2R,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-16-[(2S,3S,4S,5R,6S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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)OC9C(C(C(C(O9)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[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43+,44-,45+/m1/s1
• InChI Key: TWCMWEWZAVFALI-CVECOXOXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₉
• Molecular Weight: 917.00 g/mol
• Exact Mass: 916.46678006 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -0.50

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	97.59%	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	88.96%	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	84.16%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.44%	97.25%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.58%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.15%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.13%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.21%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.74%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.66%	94.00%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 163027843
• LOTUS: LTS0174220
• wikiData: Q105265723