2-(3,4-dihydroxyphenyl)ethyl 5-ethylidene-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: db6bc2ff-aa36-4ee6-b2c3-23fcd66eca96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl 5-ethylidene-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): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OCCC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OCCC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• InChI: InChI=1S/C38H48O20/c1-2-19-20(13-28(44)52-9-7-18-4-6-25(24(43)12-18)55-37-33(49)31(47)29(45)26(14-39)56-37)21(35(51)53-10-8-17-3-5-22(41)23(42)11-17)16-54-36(19)58-38-34(50)32(48)30(46)27(15-40)57-38/h2-6,11-12,16,20,26-27,29-34,36-43,45-50H,7-10,13-15H2,1H3
• InChI Key: VXNIBTFXSAVWKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₂₀
• Molecular Weight: 824.80 g/mol
• Exact Mass: 824.27389392 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: -1.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.23%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.91%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.68%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	93.36%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.13%	94.73%
CHEMBL3194	P02766	Transthyretin	90.28%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.11%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.51%	95.78%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.43%	80.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.18%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.24%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.93%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.46%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.18%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.25%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.06%	95.64%

Plants that contains it

• Fraxinus angustifolia

Cross-Links

• PubChem: 162890749
• LOTUS: LTS0047954
• wikiData: Q105298606