8a-[3-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 23f13cad-2348-4d8b-adaa-4b8fe732ef11
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC(=O)C
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC(=O)C
• InChI: InChI=1S/C55H86O26/c1-21-40(75-22(2)58)36(66)38(68)44(74-21)79-42-32(62)26(60)20-73-47(42)81-49(72)55-14-13-50(3,4)15-24(55)23-9-10-29-51(5)16-25(59)43(54(8,48(70)71)30(51)11-12-52(29,6)53(23,7)17-31(55)61)80-46-39(69)41(34(64)28(19-57)77-46)78-45-37(67)35(65)33(63)27(18-56)76-45/h9,21,24-47,56-57,59-69H,10-20H2,1-8H3,(H,70,71)
• InChI Key: BFDLDIKIPJXHON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₆
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.54073284 g/mol
• Topological Polar Surface Area (TPSA): 418.00 Ų
• XlogP: -0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.70%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.06%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.95%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.68%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.61%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.05%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	86.03%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL5028	O14672	ADAM10	84.53%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	84.02%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.95%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.32%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.28%	97.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.00%	87.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.21%	89.44%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 133052675
• LOTUS: LTS0199356
• wikiData: Q104934004