8a-[3-[5-[5-[3,4-dihydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-14-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid

Details

• Internal ID: 44e5b146-5aac-4f5a-92f0-a5f66794bcb2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[3-[5-[5-[3,4-dihydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-14-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
• InChI: InChI=1S/C64H100O34/c1-23-33(70)39(76)46(96-52-44(81)40(77)45(24(2)91-52)95-50-41(78)36(73)31(19-87-50)94-55-48(82)64(86,22-89-55)21-88-51-42(79)37(74)34(71)29(17-65)92-51)54(90-23)98-57(85)62-11-10-58(3,4)15-26(62)25-14-27(68)47-59(5)16-28(69)49(97-53-43(80)38(75)35(72)30(18-66)93-53)61(7,56(83)84)32(59)8-9-60(47,6)63(25,20-67)13-12-62/h14,23-24,26,28-55,65-67,69-82,86H,8-13,15-22H2,1-7H3,(H,83,84)
• InChI Key: POOABRCSZIFIRN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₃₄
• Molecular Weight: 1413.50 g/mol
• Exact Mass: 1412.6096002 g/mol
• Topological Polar Surface Area (TPSA): 546.00 Ų
• XlogP: -6.10

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	99.60%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.35%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	95.84%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.81%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.27%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.45%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.16%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.12%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.91%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.71%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	85.51%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.46%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.39%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.94%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.93%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.44%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	83.13%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.07%	95.50%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.84%	96.90%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 163041420
• LOTUS: LTS0223791
• wikiData: Q105212548