[(1R,4S,5S,6S,9S,10S,13R,14R)-6-[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(5-oxooxolan-3-yl)methyl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl acetate

Details

• Internal ID: 3b897fe2-1f30-4012-9bb3-d2af1626c5de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1R,4S,5S,6S,9S,10S,13R,14R)-6-[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(5-oxooxolan-3-yl)methyl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2COC(=O)C)CCC45C3CCC(C4=O)(C(CC5)CC6CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C52H82O24/c1-22-45(76-48-44(64)41(61)38(58)32(75-48)21-70-47-43(63)40(60)37(57)31(74-47)20-69-46-42(62)39(59)36(56)30(17-53)73-46)29(66-5)16-35(71-22)72-28-8-10-51(4)27(26(28)19-67-23(2)54)7-13-52-12-6-25(14-24-15-34(55)68-18-24)50(3,49(52)65)11-9-33(51)52/h22,24-33,35-48,53,56-64H,6-21H2,1-5H3/t22-,24?,25+,26+,27-,28-,29+,30+,31+,32+,33-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46+,47+,48-,50+,51-,52+/m0/s1
• InChI Key: SUUXNLNPLFBFGB-MMWQZFMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₄
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.51960348 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.71%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.56%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.53%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	91.48%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.97%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.82%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.29%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.99%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.86%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.42%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.77%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.52%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.70%	86.33%
CHEMBL5028	O14672	ADAM10	81.61%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.54%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.25%	95.71%

Plants that contains it

• Parepigynum funingense

Cross-Links

• PubChem: 101254628
• LOTUS: LTS0212456
• wikiData: Q105261494