[3-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 05461650-8896-40ae-839e-8241aafa1a93
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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=CCC6C7(CC(C(C(C7C(CC6(C5(CC4)C)C)O)(C)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CC(C(C(C7C(CC6(C5(CC4)C)C)O)(C)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O
• InChI: InChI=1S/C63H102O32/c1-24-44(91-51-43(80)45(30(70)19-84-51)92-55-48(81)63(83,22-66)23-87-55)39(76)42(79)52(88-24)93-46-34(71)29(69)18-85-54(46)95-56(82)62-12-10-57(2,3)14-26(62)25-8-9-33-58(4)15-28(68)49(59(5,21-65)47(58)27(67)16-61(33,7)60(25,6)11-13-62)94-53-41(78)38(75)36(73)32(90-53)20-86-50-40(77)37(74)35(72)31(17-64)89-50/h8,24,26-55,64-81,83H,9-23H2,1-7H3
• InChI Key: OSZWSQWPSCIFCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₂O₃₂
• Molecular Weight: 1371.50 g/mol
• Exact Mass: 1370.6354211 g/mol
• Topological Polar Surface Area (TPSA): 512.00 Ų
• XlogP: -5.40

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	99.38%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.12%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.79%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.50%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.02%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.27%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.75%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.53%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.51%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	87.38%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.32%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.46%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.34%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	84.26%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.17%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.99%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.50%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.50%	91.07%

Plants that contains it

• Argania spinosa

Cross-Links

• PubChem: 162995125
• LOTUS: LTS0222417
• wikiData: Q105199431