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

Details

• Internal ID: b657a86a-3775-4f59-933a-f93d04820361
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 10-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C(=O)OC)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C(=O)OC)C
• InChI: InChI=1S/C43H70O16/c1-38(2)12-13-43(37(54)55-7)21(14-38)20-8-9-26-39(3)15-22(47)34(40(4,19-46)25(39)10-11-41(26,5)42(20,6)16-27(43)48)59-36-32(53)33(29(50)24(18-45)57-36)58-35-31(52)30(51)28(49)23(17-44)56-35/h8,21-36,44-53H,9-19H2,1-7H3
• InChI Key: GDWJRZYSSFYSSR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₆
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.46638614 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.80

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	99.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.61%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.74%	97.36%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	90.48%	91.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.82%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.78%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.49%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.36%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.05%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.93%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.69%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.07%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.65%	86.33%
CHEMBL5028	O14672	ADAM10	81.77%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.62%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	81.30%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	81.00%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.45%	81.11%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.22%	92.78%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 73157212
• LOTUS: LTS0148211
• wikiData: Q105007004