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Alkaloids, Rauwolfia

CAT: 0804-HY-107918Size: 1 EachDry Ice: NoHazardous: No
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Description
Alkaloids, Rauwolfia is an extract of the whole root of Rauwolfia serpentina with antihypertensive effect[1].
CAS Number
8063-17-0
UNSPSC
12352211
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/alkaloids-rauwolfia.html
Solubility
10 mM in DMSO
Smiles
[Alkaloids,Rauwolfia]
References & Citations
[1]McGREGOR M, SEGEL N. The Rauwolfia alkaloids in the treatment of hypertension. Br Heart J. 1955 Jul;17 (3) :391-6.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ajmalicine

Ajmalicine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as a vasodilator agent, an antihypertensive agent and an alpha-adrenergic antagonist. It is a methyl ester, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is a conjugate base of an ajmalicine(1+).

CAS Number8063-17-0
PubChem CID441975
IUPAC Namemethyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Molecular FormulaC21H24N2O3
Molecular Weight352.4
XLogP2.7
Topological Polar Surface Area54.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity606
SMILES
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChIKey
GRTOGORTSDXSFK-XJTZBENFSA-N
Chemical Structure
2D Structure
2D structure of Ajmalicine
CAS: 8063-17-0
CID: 441975
Formula: C21H24N2O3
MW: 352.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass352.17869263
Monoisotopic Mass352.17869263
Topological Polar Surface Area54.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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