beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12,17-trihydroxy-6-(beta-D-xylopyranosyloxy)dammar-24-en-20-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->6)-O-[beta-D-glucopyranosyl-(1-->2)]-

Details

• Internal ID: d664548a-fb7f-44c2-af28-655841f76e1c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-3,12,17-trihydroxy-4,4,8,10,14-pentamethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3(CCC4(C3C(CC5C4(CC(C6C5(CCC(C6(C)C)O)C)OC7C(C(C(CO7)O)O)O)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(CCC=C(C)C)[C@]3(CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C53H90O23/c1-22(2)11-10-13-52(9,76-47-41(75-46-40(67)36(63)33(60)27(19-54)73-46)37(64)34(61)28(74-47)21-70-44-39(66)35(62)31(58)23(3)71-44)53(68)16-15-50(7)42(53)24(55)17-29-49(6)14-12-30(57)48(4,5)43(49)26(18-51(29,50)8)72-45-38(65)32(59)25(56)20-69-45/h11,23-47,54-68H,10,12-21H2,1-9H3/t23-,24+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,49+,50+,51+,52-,53+/m0/s1
• InChI Key: OZEDEQJLFBHIEM-RRRCVURHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₀O₂₃
• Molecular Weight: 1095.30 g/mol
• Exact Mass: 1094.58728911 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -1.70

Synonyms

• 251101-56-1
• beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12,17-trihydroxy-6-(beta-D-xylopyranosyloxy)dammar-24-en-20-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->6)-O-[beta-D-glucopyranosyl-(1-->2)]-

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	99.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.00%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	98.12%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.25%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	94.94%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	93.20%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.84%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.28%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.55%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.02%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.83%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	88.46%	92.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.19%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.50%	96.90%
CHEMBL259	P32245	Melanocortin receptor 4	86.97%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.59%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.24%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	85.98%	92.86%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.44%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.86%	97.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.79%	95.89%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	84.68%	99.00%
CHEMBL1871	P10275	Androgen Receptor	84.49%	96.43%
CHEMBL3524	P56524	Histone deacetylase 4	84.37%	92.97%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.38%	98.57%
CHEMBL4581	P52732	Kinesin-like protein 1	83.18%	93.18%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.11%	97.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.10%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.10%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.20%	94.45%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.11%	96.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.80%	90.08%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	81.63%	97.25%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.29%	95.52%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.72%	92.88%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.62%	98.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.40%	97.28%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.38%	90.24%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.35%	96.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.22%	91.24%

Plants that contains it

• Cyclanthera pedata

Cross-Links

• PubChem: 100997709
• LOTUS: LTS0125711
• wikiData: Q105203717