Magloside A

Details

• Internal ID: 4589a944-93b1-4aa8-b688-05b49acf82e7
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3
• InChI Key: QLZWUGOYBODRLF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₅
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.20542044 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 0.00

Synonyms

• Magnoloside A
• 113557-95-2
• [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• DTXSID101317635
• B0005-161034

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	99.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.35%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.61%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.73%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	93.40%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.02%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.01%	86.92%
CHEMBL3194	P02766	Transthyretin	92.01%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.35%	80.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.17%	96.37%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.08%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.84%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.93%	90.00%

Plants that contains it

• Magnolia obovata

Cross-Links

• PubChem: 73189372
• LOTUS: LTS0259256
• wikiData: Q105223863