CAS 130405-40-2 | Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester | CAS Number 130405-40-2

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130405-40-2 | Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

CAS No: 130405-40-2 Catalog No: AG000UDI MDL No:MFCD00214258

Product Description

Catalog Number:

AG000UDI

Chemical Name:

Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

CAS Number:

130405-40-2

Molecular Formula:

C22H18O10

Molecular Weight:

442.3723

MDL Number:

MFCD00214258

IUPAC Name:

[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

InChI:

InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

InChI Key:

LSHVYAFMTMFKBA-CTNGQTDRSA-N

SMILES:

Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O

UNII:

0KT1FO6VO6

Properties

Complexity:

649

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

442.09g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

442.376g/mol

Monoisotopic Mass:

442.09g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

177A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Novel type II fatty acid biosynthesis (FAS II) inhibitors as multistage antimalarial agents.	ChemMedChem 20130301
The lipogenesis pathway as a cancer target.	Journal of medicinal chemistry 20110825
Integrated ligand and structure based studies of flavonoids as fatty acid biosynthesis inhibitors of Plasmodium falciparum.	Bioorganic & medicinal chemistry letters 20100815
Catechin gallates are NADP+-competitive inhibitors of glucose-6-phosphate dehydrogenase and other enzymes that employ NADP+ as a coenzyme.	Bioorganic & medicinal chemistry 20080401
Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids.	Journal of medicinal chemistry 20060601
Green tea catechins as a BACE1 (beta-secretase) inhibitor.	Bioorganic & medicinal chemistry letters 20031117