3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]-hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside

Details

• Internal ID: 39d3b0c7-0d53-44f7-af5f-10307969feb2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-hydroxyoxan-2-yl]oxy-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
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)OC(=O)C)OC(=O)C)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)OC(=O)C)OC(=O)C)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C57H90O24/c1-25-36(63)38(65)41(68)48(74-25)80-45-31(21-58)77-47(43(70)40(45)67)73-23-32-37(64)39(66)42(69)49(78-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-50-46(76-27(3)61)44(75-26(2)60)30(62)22-72-50/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30-,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1
• InChI Key: HBSDEWNSVWHBTJ-KLLXAMJLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₄
• Molecular Weight: 1159.30 g/mol
• Exact Mass: 1158.58220373 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 0.30

Synonyms

• 3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]-hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside
• CHEMBL1910836
• DTXSID301098823
• Q27137705
• 1332859-41-2
• 6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-{(3beta)-3-[(2,3-di-O-acetyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose
• Olean-12-en-28-oic acid, 3-[(2,3-di-O-acetyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-

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	98.56%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.52%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.72%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.66%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.98%	95.50%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.81%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	85.76%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.32%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.06%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.02%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.95%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.26%	95.89%
CHEMBL5028	O14672	ADAM10	81.33%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.96%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.26%	94.33%

Plants that contains it

• Kalopanax septemlobus

Cross-Links

• PubChem: 54671991
• LOTUS: LTS0216442
• wikiData: Q27137705