(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13R,16R,18S)-16-[(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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: cbf8d8ed-dabe-40b4-977d-ca67b086f816
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2R,4R,5'S,6S,7R,8S,9S,12R,13R,16R,18S)-16-[(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)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[C@@H]9[C@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30+,32+,33-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46+,47+,48+,49+,50-/m0/s1
• InChI Key: IXUNZKARBRITGN-PGJZSQHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.50903879 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: -2.00

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	98.08%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.06%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.63%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	89.03%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.56%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL237	P41145	Kappa opioid receptor	85.36%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.12%	95.50%
CHEMBL233	P35372	Mu opioid receptor	83.42%	97.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.29%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.91%	96.77%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.61%	97.29%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.59%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.48%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.30%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.23%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.87%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.72%	94.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.62%	95.83%
CHEMBL325	Q13547	Histone deacetylase 1	80.08%	95.92%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162974510
• LOTUS: LTS0132813
• wikiData: Q105122487