methyl 5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 8ce8b0ae-83a7-407e-8116-f2ccce5d28cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C31H42O19/c1-44-28(43)16-12-46-29(50-31-27(42)25(40)23(38)20(11-34)49-31)14(4-6-32)15(16)9-21(36)45-7-5-13-2-3-18(17(35)8-13)47-30-26(41)24(39)22(37)19(10-33)48-30/h2-4,8,12,15,19-20,22-27,29-35,37-42H,5-7,9-11H2,1H3
• InChI Key: JBLZDDRRTGNIBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₉
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.23202911 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.08%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.48%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.36%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.79%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.39%	91.49%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.35%	83.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.12%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.78%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.65%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.36%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.19%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.22%	89.00%
CHEMBL3194	P02766	Transthyretin	84.07%	90.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.23%	97.53%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.92%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.08%	94.33%

Plants that contains it

• Jasminum multiflorum

Cross-Links

• PubChem: 163039380
• LOTUS: LTS0082888
• wikiData: Q105124427