[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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: bce7770e-6ee6-4f7f-93ce-4d40fedf3668
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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
• InChI: InChI=1S/C54H88O24/c1-22-31(60)35(64)39(68)44(71-22)75-42-38(67)34(63)28(20-57)74-47(42)78-48(70)54-14-12-49(2,3)16-24(54)23-8-9-30-50(4)17-25(59)43(51(5,21-58)29(50)10-11-53(30,7)52(23,6)13-15-54)77-46-41(37(66)33(62)27(19-56)73-46)76-45-40(69)36(65)32(61)26(18-55)72-45/h8,22,24-47,55-69H,9-21H2,1-7H3
• InChI Key: RDYSIXDNGXWHFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₄
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.56655367 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: -0.80

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	99.19%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.55%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.10%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.69%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.82%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.39%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.54%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.45%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.08%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.77%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.32%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.58%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.52%	86.92%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.52%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.57%	94.33%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 85138184
• LOTUS: LTS0131300
• wikiData: Q105234561