[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14S,15R,16R)-4,6,14-trihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

Details

• Internal ID: af1c54b0-418a-477d-b5a8-91d3aad328c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14S,15R,16R)-4,6,14-trihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• InChI: InChI=1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38-,39+,40+,41+,42-,43-/m1/s1
• InChI Key: JRBZRACFBGYSHE-LUGKKECOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₂O₁₇
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.47695082 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: 1.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.34%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	95.40%	98.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.39%	85.31%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.82%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.54%	94.45%
CHEMBL236	P41143	Delta opioid receptor	94.48%	99.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.77%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.33%	91.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.24%	98.05%
CHEMBL3837	P07711	Cathepsin L	90.71%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.56%	96.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.67%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.04%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	88.32%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.11%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	87.30%	98.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.21%	95.58%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.18%	89.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.14%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.96%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	86.74%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.42%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.21%	94.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.78%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.50%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.40%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.85%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.57%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.49%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.54%	95.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.41%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.58%	91.19%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	81.91%	95.42%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.72%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	81.14%	92.50%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.91%	96.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.75%	82.38%
CHEMBL2514	O95665	Neurotensin receptor 2	80.58%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.28%	96.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.13%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.02%	95.50%

Plants that contains it

• Passiflora edulis
• Trichosanthes tricuspidata

Cross-Links

• PubChem: 21609743
• LOTUS: LTS0070882
• wikiData: Q105133810