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Aurantiamide benzoate

CAT: 0804-HY-N10863-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N10863-01Size:1 mg
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Description
Aurantiamide benzoate is a nature product that could be isolated from two tropical medicinal plants, Cunila spicata and Hyptis fasciculata. Aurantiamide benzoate is a potent xanthine oxidase inhiobitor with an IC50 value of 70 μM[1].
CAS Number
150881-02-0
UNSPSC
12352005
Target
Xanthine Oxidase
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/aurantiamide-benzoate.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=CC=C1)OC[C@H](CC2=CC=CC=C2)NC([C@@H](NC(C3=CC=CC=C3)=O)CC4=CC=CC=C4)=O
Molecular Formula
C32H30N2O4
Molecular Weight
506.59
References & Citations
[1]Isobe T, et, al. [Biological activity tests of chemical constituents from two Brazilian Labiatae plants]. Yakugaku Zasshi. 2007 Feb;127 (2) :389-95.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Aurantiamide benzoate

isolated from Cunila spicata and Hyptis fasciculata, two tropical medicinal plants; structure in first source

CAS Number150881-02-0
PubChem CID102153907
IUPAC Name[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
Molecular FormulaC32H30N2O4
Molecular Weight506.6
XLogP6.1
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity732
SMILES
C1=CC=C(C=C1)C[C@@H](COC(=O)C2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1
InChIKey
WJJGUIYRXBJSMQ-VMPREFPWSA-N
Chemical Structure
2D Structure
2D structure of Aurantiamide benzoate
CAS: 150881-02-0
CID: 102153907
Formula: C32H30N2O4
MW: 506.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.6
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass506.22055744
Monoisotopic Mass506.22055744
Topological Polar Surface Area84.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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