[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: bdb40c41-3be9-4d50-9c58-24eb1a008369
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
• InChI: InChI=1S/C65H104O33/c1-25-45(93-52-42(80)46(31(73)21-86-52)94-57-50(83)64(85,23-69)24-88-57)48(90-26(2)70)44(82)54(89-25)96-49-37(75)30(72)20-87-56(49)98-58(84)65-14-13-59(3,4)15-28(65)27-9-10-35-60(5)16-29(71)51(61(6,22-68)34(60)11-12-62(35,7)63(27,8)17-36(65)74)97-55-43(81)47(39(77)33(19-67)92-55)95-53-41(79)40(78)38(76)32(18-66)91-53/h9,25,28-57,66-69,71-83,85H,10-24H2,1-8H3/t25-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62+,63+,64+,65+/m0/s1
• InChI Key: QIHODHJJXXXEHU-CPNNXQAESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₄O₃₃
• Molecular Weight: 1413.50 g/mol
• Exact Mass: 1412.6459858 g/mol
• Topological Polar Surface Area (TPSA): 518.00 Ų
• XlogP: -3.50

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	98.92%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.23%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.63%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.07%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.06%	87.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.96%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.37%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.31%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.04%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.96%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.00%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.58%	94.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.46%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.33%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.79%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.99%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.96%	92.94%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.89%	91.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.44%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.10%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.25%	91.19%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.01%	92.78%
CHEMBL5028	O14672	ADAM10	81.70%	97.50%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.64%	95.52%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.58%	97.86%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.43%	97.53%
CHEMBL2581	P07339	Cathepsin D	80.21%	98.95%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 53317705
• LOTUS: LTS0126405
• wikiData: Q105221395