6-({8a-[(Acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

Details

• Internal ID: 838e8eb4-d716-4dbd-9122-dccbaa526abc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
• InChI: InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)
• InChI Key: YOSIWGSGLDDTHJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₄
• Molecular Weight: 1131.30 g/mol
• Exact Mass: 1130.55090361 g/mol
• Topological Polar Surface Area (TPSA): 388.00 Ų
• XlogP: 0.10

Synonyms

• FI145246
• 6-[[8a-(acetoxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid

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
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	96.24%	91.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.65%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.32%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.41%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.96%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.67%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.83%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.36%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.68%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.58%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.52%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.41%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.03%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.89%	94.75%
CHEMBL5028	O14672	ADAM10	83.48%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.85%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.41%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.53%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.09%	98.95%

Plants that contains it

• Aesculus chinensis
• Aesculus hippocastanum

Cross-Links

• PubChem: 72988005
• LOTUS: LTS0065325
• wikiData: Q105351487