5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: dd25403d-14a6-4793-9ed6-d7a2e0a6d252
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
• InChI: InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)
• InChI Key: WIHKYILMSPQBIM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₁₉
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.49808019 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.23%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.86%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.14%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.94%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.10%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.63%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.04%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%
CHEMBL5028	O14672	ADAM10	82.72%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.57%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.98%	95.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.74%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.45%	90.17%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 73981728
• LOTUS: LTS0221064
• wikiData: Q105306237