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Axillaridine A

CAT: 0804-HY-N2912Size: 1 EachDry Ice: NoHazardous: No
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Description
Axillaridine A can be isolated from Sarcococca hookeriana var. digyna. Axillaridine A inhibits the catalytic activity of AChE[1].
CAS Number
128255-16-3
UNSPSC
12352005
Target
Cholinesterase (ChE)
Type
Natural Products
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/axillaridine-a.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@]3([H])[C@](CC[C@@]1([H])C(C(NC(C4=CC=CC=C4)=O)=CC2)=O)([H])[C@@]5([H])[C@@](C)([C@]([C@H](C)N(C)C)([H])CC5)CC3
Molecular Formula
C30H42N2O2
Molecular Weight
462.67
References & Citations
[1]ul-Haq Z, et al. Molecular dynamics simulation of Axillaridine-A: a potent natural cholinesterase inhibitor. J Enzyme Inhib Med Chem. 2009 Oct;24 (5) :1101-5.|[2]Zhang PZ, et al. Pregnane alkaloids from Sarcococca hookeriana var. digyna. Fitoterapia. 2013 Sep;89:143-8.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Axillaridine A

N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(1S)-1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]benzenecarboximidic acid has been reported in Pachysandra axillaris, Sarcococca saligna, and Pachysandra procumbens with data available.

CAS Number128255-16-3
PubChem CID3004425
IUPAC NameN-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide
Molecular FormulaC30H42N2O2
Molecular Weight462.7
XLogP6.6
Topological Polar Surface Area49.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity843
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
InChI
InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1
InChIKey
ZMAOKPMWBVUQPK-IWDJEAQTSA-N
Chemical Structure
2D Structure
2D structure of Axillaridine A
CAS: 128255-16-3
CID: 3004425
Formula: C30H42N2O2
MW: 462.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.7
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass462.324628587
Monoisotopic Mass462.324628587
Topological Polar Surface Area49.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
DFA25516-01Axillaridine A
GTR19231614-01Axillaridine

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