Neooleuropein

Details

• Internal ID: 86bbda84-8c11-43e7-9678-d8ad5e66263b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-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)O)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OCCC4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C32H38O15/c1-2-18-19(13-26(38)43-9-7-16-3-5-21(34)23(36)11-16)20(30(42)44-10-8-17-4-6-22(35)24(37)12-17)15-45-31(18)47-32-29(41)28(40)27(39)25(14-33)46-32/h2-6,11-12,15,19,25,27-29,31-37,39-41H,7-10,13-14H2,1H3/b18-2+/t19-,25+,27+,28-,29+,31-,32-/m0/s1
• InChI Key: JIMGXIXILGGGKF-CNXMPEIMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₅
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.22107050 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 0.80

Synonyms

• 108789-16-8
• 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• Jasmultiside
• 2H-Pyran-4-acetic acid, 5-((2-(3,4-dihydroxyphenyl)ethoxy)carbonyl)-3- ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S-(2alpha,3E,4beta))-

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	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.96%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.60%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.90%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.50%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.33%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.99%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.76%	80.78%
CHEMBL3194	P02766	Transthyretin	86.45%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.81%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.03%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.81%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.49%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.42%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.15%	94.00%

Plants that contains it

• Fraxinus chinensis
• Jasminum multiflorum
• Syringa vulgaris

Cross-Links

• PubChem: 6442861
• LOTUS: LTS0081938
• wikiData: Q104399976