[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 2289fa7a-9403-4a77-bd86-a89812d439c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[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)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
• InChI: InChI=1S/C102H162O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)133-90)29-21-23-41(4)84(129)143-78-44(7)136-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)62(112)50(36-104)139-93)147-89-77(127)80(145-88-74(124)66(116)61(111)49(35-103)137-88)79(45(8)135-89)144-87-72(122)63(113)51(37-105)138-87)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-86-73(123)67(117)64(114)52(140-86)39-132-92-81(68(118)59(109)43(6)134-92)146-85-71(121)60(110)48(106)38-131-85/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,85+,86+,87+,88+,89+,90-,91+,92-,93-,97-,98-,99+,100-,101-,102-/m1/s1
• InChI Key: LKBSJWFTPPMQGM-RIVLRQCUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₂H₁₆₂O₄₈
• Molecular Weight: 2156.30 g/mol
• Exact Mass: 2156.0269117 g/mol
• Topological Polar Surface Area (TPSA): 742.00 Ų
• XlogP: -2.50

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	99.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.02%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	93.46%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.16%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.63%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.51%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.53%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	86.76%	94.73%
CHEMBL5028	O14672	ADAM10	86.00%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.42%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.83%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.60%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.10%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	82.37%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.94%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.92%	86.92%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.58%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.58%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.58%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.38%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	80.10%	97.78%

Plants that contains it

• Albizia julibrissin

Cross-Links

• PubChem: 163009351
• LOTUS: LTS0061929
• wikiData: Q105152968