Isonuezhenide

Details

• Internal ID: c7ac6643-e803-4d7e-bb67-0c5293ea4fb8
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl 4-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-2-oxoethyl]-5-ethylidene-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)OC)CC(=O)OC3C(OC(C(C3O)O)OCCC4=CC=C(C=C4)O)CO
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3C(OC(C(C3O)O)OCCC4=CC=C(C=C4)O)CO
• InChI: InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-31-25(39)23(37)22(36)19(11-32)45-31)10-21(35)47-27-20(12-33)46-30(26(40)24(27)38)43-9-8-14-4-6-15(34)7-5-14/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3
• InChI Key: BXFDSXRULGPMLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₇
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.24219987 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -2.20

Synonyms

• DTXSID401317577
• 112693-22-8

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	97.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.80%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.78%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.02%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.23%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.29%	94.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.24%	94.62%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.06%	95.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.76%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.65%	97.79%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.58%	85.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.18%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.01%	89.00%

Plants that contains it

• Ligustrum lucidum

Cross-Links

• PubChem: 162912854
• LOTUS: LTS0132710
• wikiData: Q104947910