Maplexin B

Details

• Internal ID: db96d05d-d0da-43dc-b415-e9b64908717e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(C(C(O1)CO)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
• InChI: InChI=1S/C13H16O9/c14-3-9-12(11(19)8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1
• InChI Key: RLDCPODFUAIPRT-LUTQBAROSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₉
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.07943208 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.50

Synonyms

• ((2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl) 3,4,5-trihydroxybenzoate
• [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• RefChem:155754
• CHEMBL1933680
• SCHEMBL15389564
• 4-O-galloyl-1,5-anhydro-d-glucitol

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	99.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL3194	P02766	Transthyretin	87.76%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.24%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.92%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.68%	94.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.60%	90.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.54%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	83.31%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.87%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.79%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.81%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.63%	83.00%

Plants that contains it

• Acer rubrum

Cross-Links

• PubChem: 56835118
• NPASS: NPC12218
• ChEMBL: CHEMBL1933680
• LOTUS: LTS0065126
• wikiData: Q105239834