[6-(Acetyloxymethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 9-(acetyloxymethyl)-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 2b935b01-a835-4de0-bf5a-eec8408b09a1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-(acetyloxymethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 9-(acetyloxymethyl)-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)COC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)COC(=O)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)COC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)COC(=O)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C58H92O26/c1-24-35(64)39(68)42(71)48(77-24)82-46-45(81-49-43(72)40(69)36(65)30(20-59)78-49)38(67)32(22-75-25(2)61)80-51(46)84-52(74)58-16-14-53(4,5)18-28(58)27-10-11-34-54(6)19-29(63)47(83-50-44(73)41(70)37(66)31(21-60)79-50)55(7,23-76-26(3)62)33(54)12-13-57(34,9)56(27,8)15-17-58/h10,24,28-51,59-60,63-73H,11-23H2,1-9H3
• InChI Key: FPUHPXSPVPXVGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₂O₂₆
• Molecular Weight: 1205.30 g/mol
• Exact Mass: 1204.58768304 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: -0.20

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	99.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.88%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.47%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.44%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.13%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.42%	96.77%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	90.32%	91.65%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.09%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.12%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.96%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.74%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.52%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.46%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.28%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.12%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.71%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.71%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	81.53%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.68%	93.00%

Plants that contains it

• Bellis perennis

Cross-Links

• PubChem: 162896773
• LOTUS: LTS0036040
• wikiData: Q104999395