[3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-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: e5ef1e79-c86f-4968-9823-abff83b10efe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-9-(hydroxymethyl)-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(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)CO)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)CO)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)C)O)O)O)O
• InChI: InChI=1S/C58H94O26/c1-23-34(64)37(67)40(70)48(77-23)82-45-28(62)21-75-47(43(45)73)81-44-24(2)78-49(42(72)39(44)69)83-46-35(65)27(61)20-76-51(46)84-52(74)58-16-15-53(3,4)17-26(58)25-9-10-31-54(5)13-12-33(80-50-41(71)38(68)36(66)29(19-59)79-50)55(6,22-60)30(54)11-14-56(31,7)57(25,8)18-32(58)63/h9,23-24,26-51,59-73H,10-22H2,1-8H3
• InChI Key: WNGIVKPPGCCJNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₆
• Molecular Weight: 1207.30 g/mol
• Exact Mass: 1206.60333310 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -1.40

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	97.36%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.82%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.41%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.37%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.99%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.58%	94.00%
CHEMBL5028	O14672	ADAM10	85.00%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.03%	91.65%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.02%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.79%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.69%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.73%	96.77%

Plants that contains it

• Lippia alba

Cross-Links

• PubChem: 14407400
• LOTUS: LTS0129009
• wikiData: Q105309059