[(2S,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-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-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: 93765d69-da74-46a0-ac25-0133ea563fa0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,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-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-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(CO)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)NC(=O)C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1CC(C(C(C1O)O)O)CO)O)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(\CO)/C(=O)O[C@@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)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)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)NC(=O)C)C)C)[C@@H]3CC2(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]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C=C)O)O)O
• InChI: InChI=1S/C88H141NO43/c1-13-84(9,132-78-66(112)59(105)51(97)33(2)119-78)20-14-15-36(27-90)72(114)125-49-26-88(81(116)131-80-71(61(107)55(101)42(29-92)123-80)129-77-67(113)69(121-41-23-37(28-91)52(98)60(106)54(41)100)68(34(3)120-77)127-76-65(111)56(102)43(30-93)122-76)39(24-82(49,5)6)38-16-17-46-85(10)21-19-48(83(7,8)45(85)18-22-86(46,11)87(38,12)25-47(88)96)126-74-50(89-35(4)94)58(104)57(103)44(124-74)32-118-79-70(62(108)63(109)73(115)130-79)128-75-64(110)53(99)40(95)31-117-75/h13,15-16,33-34,37,39-71,73-80,90-93,95-113,115H,1,14,17-32H2,2-12H3,(H,89,94)/b36-15+/t33-,34+,37-,39+,40-,41-,42-,43+,44-,45+,46-,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-,73+,74+,75+,76+,77+,78+,79-,80+,84-,85+,86-,87-,88-/m1/s1
• InChI Key: XPGLFHXTYHTSBD-YZNLLPDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₈H₁₄₁NO₄₃
• Molecular Weight: 1901.00 g/mol
• Exact Mass: 1899.8877321 g/mol
• Topological Polar Surface Area (TPSA): 696.00 Ų
• XlogP: -5.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.79%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.76%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.01%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.76%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.82%	85.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL5028	O14672	ADAM10	91.47%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.08%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.02%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.17%	96.90%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.34%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.82%	96.61%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.98%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.71%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.01%	95.83%
CHEMBL259	P32245	Melanocortin receptor 4	85.47%	95.38%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.44%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.34%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.28%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.59%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.53%	89.34%
CHEMBL5957	P21589	5'-nucleotidase	83.09%	97.78%
CHEMBL5255	O00206	Toll-like receptor 4	82.18%	92.50%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.11%	98.57%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.70%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.95%	97.14%
CHEMBL325	Q13547	Histone deacetylase 1	80.87%	95.92%

Plants that contains it

• Archidendron lucidum

Cross-Links

• PubChem: 163106599
• LOTUS: LTS0127670
• wikiData: Q105338322