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

Details

• Internal ID: 80d42337-9079-43f3-9f8a-6f115cf9bc7c
• 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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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(C(O7)CO)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]([C@H](O7)CO)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/C54H92O24/c1-22(2)11-10-13-53(9,78-48-42(77-47-41(69)37(65)33(61)27(20-56)75-47)38(66)34(62)28(76-48)21-71-45-39(67)35(63)31(59)23(3)72-45)54(70)16-15-51(7)43(54)24(57)17-29-50(6)14-12-30(58)49(4,5)44(50)25(18-52(29,51)8)73-46-40(68)36(64)32(60)26(19-55)74-46/h11,23-48,55-70H,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-,48-,50+,51+,52+,53-,54+/m0/s1
• InChI Key: XKRVXEKRWHROIF-RFQKDIMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₄
• Molecular Weight: 1125.30 g/mol
• Exact Mass: 1124.59785380 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: -1.80

Synonyms

• 251101-58-3
• beta-D-Glucopyranoside, (3beta,6alpha,12beta)-6-(beta-D-glucopyranosyloxy)-3,12,17-trihydroxydammar-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	99.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.44%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.75%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.07%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	92.58%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.88%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.31%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.14%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.76%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.32%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.43%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.06%	96.90%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	87.05%	92.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.96%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.38%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.11%	97.79%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.43%	95.83%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.86%	96.61%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.80%	100.00%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	84.55%	99.00%
CHEMBL1871	P10275	Androgen Receptor	84.38%	96.43%
CHEMBL3524	P56524	Histone deacetylase 4	84.22%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	83.53%	92.86%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.82%	98.57%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.74%	91.03%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.97%	97.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.28%	93.04%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.23%	89.05%
CHEMBL4581	P52732	Kinesin-like protein 1	80.96%	93.18%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.62%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.05%	97.33%

Plants that contains it

• Cyclanthera pedata

Cross-Links

• PubChem: 100997708
• LOTUS: LTS0069333
• wikiData: Q105329676