Myricadenin A

CAT: 0013-GTR19182987Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19182987Size:5 mg

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Description

Myricadenin A is a phytochemical isolated from plant sources. This small molecule is utilized in research, particularly in biochemical and pharmacological studies, to investigate its potential bioactivities in both in vitro assays and in vivo models.

CAS Number

1612239-23-2

Smiles

OC[C@H]1O[C@@] (CO) (O[C@H]2O[C@H] (COC (=O) \C=C\c3ccc (O) cc3) [C@@H] (O) [C@H] (O) [C@H]2OC (=O) \C=C\c2ccc (O) cc2) [C@@H] (O) [C@@H]1OC (=O) \C=C\c1ccc (O) cc1

Molecular Formula

C39H40O17

Molecular Weight

780.72

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Myricadenin A

[(2r,3s,4s,5r,6r)-3,4-dihydroxy-6-[(2s,3s,4s,5r)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate is a cinnamate ester.

CAS Number	1612239-23-2
PubChem CID	44715548
IUPAC Name	[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Formula	C39H40O17
Molecular Weight	780.7
XLogP	2.1
Topological Polar Surface Area	268
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	17
Heavy Atom Count	56
Formal Charge	0
Complexity	1360

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O

InChI

InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1

InChIKey

SMVZSPTUXANNGQ-OHRRTPEXSA-N

Chemical Structure

2D Structure

CAS: 1612239-23-2

CID: 44715548

Formula: C39H40O17

MW: 780.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	780.7
XLogP3	2.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	17
Exact Mass	780.22654980
Monoisotopic Mass	780.22654980
Topological Polar Surface Area	268 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1360
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Myricadenin A

Chemical Information

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