16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

Details

• Internal ID: d1e2064a-1d21-47ec-b3aa-7acf1c142b96
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
• SMILES (Canonical): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• InChI: InChI=1S/C51H84O25/c1-19(18-68-45-40(64)36(60)33(57)27(14-52)70-45)7-10-51(67)20(2)32-26(76-51)12-25-23-6-5-21-11-22(8-9-49(21,3)24(23)13-31(56)50(25,32)4)69-46-42(66)39(63)43(30(17-55)73-46)74-48-44(38(62)35(59)29(16-54)72-48)75-47-41(65)37(61)34(58)28(15-53)71-47/h19-30,32-48,52-55,57-67H,5-18H2,1-4H3
• InChI Key: QGVYIJKLOANVLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₅
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.53016816 g/mol
• Topological Polar Surface Area (TPSA): 404.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.56%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	93.52%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	91.47%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.34%	97.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.62%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.17%	96.21%
CHEMBL4581	P52732	Kinesin-like protein 1	88.83%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	86.60%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.59%	92.86%
CHEMBL4302	P08183	P-glycoprotein 1	86.10%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.04%	93.56%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.59%	98.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.24%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.45%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.12%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.07%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.05%	98.46%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.77%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.67%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.63%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.46%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.33%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.54%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.26%	100.00%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162944153
• LOTUS: LTS0112281
• wikiData: Q105220714