methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-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: e192f8f0-99a6-4283-aa91-0b84b820b7c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-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): COC1=C(C=CC(=C1)C=CC(=O)OCCC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OCC[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)O
• InChI: InChI=1S/C27H34O13/c1-4-15-16(9-10-37-21(30)8-6-14-5-7-18(29)19(11-14)35-2)17(25(34)36-3)13-38-26(15)40-27-24(33)23(32)22(31)20(12-28)39-27/h4-8,11,13,15-16,20,22-24,26-29,31-33H,1,9-10,12H2,2-3H3/b8-6+/t15-,16+,20-,22-,23+,24-,26+,27+/m1/s1
• InChI Key: KEKNHVHEPJLKLM-SJRRDTHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₁₃
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.19994113 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 0.90

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	99.24%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.64%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.21%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.82%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.92%	89.00%
CHEMBL3194	P02766	Transthyretin	89.71%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.75%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	86.63%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.68%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.71%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.40%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.86%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.82%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	80.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.29%	95.56%
CHEMBL5028	O14672	ADAM10	80.05%	97.50%

Plants that contains it

• Exacum tetragonum

Cross-Links

• PubChem: 163185297
• LOTUS: LTS0160684
• wikiData: Q105140010