Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate

Details

• Internal ID: e0c0af44-b099-4b90-88a5-1eb9583b8256
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
• InChI: InChI=1S/C63H92O26/c1-58(2)21-22-63(31(23-58)30-14-15-36-60(5)19-18-38(85-55-48(77)44(73)45(74)50(88-55)52(78)80-8)59(3,4)35(60)17-20-61(36,6)62(30,7)24-37(63)67)57(79)89-56-51(49(32(66)27-81-56)87-54-47(76)43(72)41(70)34(26-65)84-54)86-39(68)16-11-28-9-12-29(13-10-28)82-53-46(75)42(71)40(69)33(25-64)83-53/h9-14,16,31-38,40-51,53-56,64-67,69-77H,15,17-27H2,1-8H3
• InChI Key: ORCYMRRYIFMQSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₂O₂₆
• Molecular Weight: 1265.40 g/mol
• Exact Mass: 1264.58768304 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: 3.00

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	99.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.67%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.07%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.07%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.60%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	87.12%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.04%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.82%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	86.30%	95.93%
CHEMBL5028	O14672	ADAM10	84.99%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.22%	92.88%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.90%	91.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.81%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.13%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.90%	95.83%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.38%	97.53%
CHEMBL1937	Q92769	Histone deacetylase 2	80.00%	94.75%

Plants that contains it

• Tragopogon porrifolius

Cross-Links

• PubChem: 73813231
• LOTUS: LTS0063095
• wikiData: Q105197383