2-O-(6-Deoxy-4-O-(3-O-(6-deoxyhexopyranosyl)pentopyranosyl)-3-O-(3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl)hexopyranosyl)-1-O-(3-(hexopyranosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl)pentopyranose

Details

• Internal ID: db355a98-46ae-48b4-8329-53871dc30931
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C63H102O30/c1-25-35(70)38(73)40(75)51(85-25)89-45-31(69)21-82-50(42(45)77)88-44-26(2)86-53(43(78)46(44)90-55-48(79)63(81,23-66)24-84-55)91-47-36(71)30(68)20-83-54(47)93-56(80)62-15-13-57(3,4)17-28(62)27-9-10-34-58(5)18-29(67)49(92-52-41(76)39(74)37(72)32(19-64)87-52)59(6,22-65)33(58)11-12-61(34,8)60(27,7)14-16-62/h9,25-26,28-55,64-79,81H,10-24H2,1-8H3
• InChI Key: IRYCPRPAUYTFMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₂O₃₀
• Molecular Weight: 1339.50 g/mol
• Exact Mass: 1338.64559183 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -3.00

Synonyms

• 2-O-(6-Deoxy-4-O-(3-O-(6-deoxyhexopyranosyl)pentopyranosyl)-3-O-(3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl)hexopyranosyl)-1-O-(3-(hexopyranosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl)pentopyranose

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	99.11%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.89%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	92.15%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.55%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.53%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.91%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	88.23%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.14%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.05%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.74%	91.07%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.68%	87.67%
CHEMBL2581	P07339	Cathepsin D	84.53%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.53%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.25%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.98%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.88%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 496861
• LOTUS: LTS0024593
• wikiData: Q105119294