methyl (2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: 2a959c86-dbf5-4282-ab9b-cf2b77a86cd0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C(C1CCOC(=O)C=CC2=CC(=C(C=C2)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C26H32O13/c1-3-14-15(8-9-36-20(30)7-5-13-4-6-17(28)18(29)10-13)16(24(34)35-2)12-37-25(14)39-26-23(33)22(32)21(31)19(11-27)38-26/h3-7,10,12,14-15,19,21-23,25-29,31-33H,1,8-9,11H2,2H3/b7-5+/t14-,15+,19-,21-,22+,23-,25+,26+/m1/s1
• InChI Key: VDDWXGQJLRBJBO-GWYYIRIBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₃
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.18429107 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 0.60

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
CHEMBL1951	P21397	Monoamine oxidase A	99.59%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.45%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.27%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.82%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL3194	P02766	Transthyretin	86.32%	90.71%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.81%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.18%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.80%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.89%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.73%	91.24%

Plants that contains it

• Arnica montana
• Averrhoa carambola
• Capsicum annuum
• Celastrus orbiculatus
• Cucurbita maxima
• Diospyros kaki
• Eriobotrya japonica
• Gazania rigens
• Neonauclea sessilifolia
• Physalis lagascae
• Psidium guajava
• Pyrus communis
• Rosa villosa
• Rubus chamaemorus
• Solanum tuberosum

Cross-Links

• PubChem: 10929701
• LOTUS: LTS0132454
• wikiData: Q104984999