Neochlorogenic acid methyl ester

CAT: 0931-TN5845-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-TN5845-01Size:1 mg

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CAS Number

123410-65-1

Target

Antioxidant, HBV

Related Pathways

Oxidation-Reduction, Microbiology/Virology

Purity

0.9991

Bioactivity

Neochlorogenic acid methyl ester (5-O-Caffeoylquinic acid methyl ester), derived from Artemisia capillaris and black chokeberry [Aronia melanocarpa] fruits, exhibits weak anti-HBV activity, antioxidant properties, and quinone reductase activity with a CD of 6.7 μM.

Smiles

C(OC)(=O)[C@]1(O)C[C@@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@@H](O)[C@H](O)C1

Molecular Formula

C17H20O9

Molecular Weight

368.34

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(1R,3R,4S,5R)-Methyl 3-(3-(3,4-Dihydroxyphenyl)Acryloyloxy)-1,4,5-Trihydroxycyclohexanecarboxylate

Neochlorogenic acid methyl ester has been reported in Saussurea medusa, Centaurea jacea, and other organisms with data available.

CAS Number	123410-65-1
PubChem CID	46230348
IUPAC Name	methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Molecular Formula	C17H20O9
Molecular Weight	368.3
XLogP	-0.1
Topological Polar Surface Area	154
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	548

SMILES

COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

InChI

InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15+,17-/m1/s1

InChIKey

MZNIJRAPCCELQX-NYCIAPANSA-N

Chemical Structure

2D Structure

CAS: 123410-65-1

CID: 46230348

Formula: C17H20O9

MW: 368.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	368.3
XLogP3	-0.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	368.11073221
Monoisotopic Mass	368.11073221
Topological Polar Surface Area	154 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Neochlorogenic acid methyl ester

Chemical Information

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