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(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one
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ChemBase ID:
72912
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Molecular Formular:
C15H18N2O
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Molecular Mass:
242.31622
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Monoisotopic Mass:
242.14191321
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SMILES and InChIs
SMILES:
C1(=C[C@H]2Cc3c([C@@](C1)(/C/2=C/C)N)ccc(=O)[nH]3)C
Canonical SMILES:
C/C=C/1\[C@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C
InChI:
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1
InChIKey:
ZRJBHWIHUMBLCN-JYXJEATCSA-N
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Cite this record
CBID:72912 http://www.chembase.cn/molecule-72912.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one
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IUPAC Traditional name
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(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.107823
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-2.3114355
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LogD (pH = 7.4)
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-1.0717244
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Log P
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0.6177158
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Molar Refractivity
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75.795 cm3
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Polarizability
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27.949518 Å3
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Polar Surface Area
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55.12 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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Salt Data
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Free Base
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S2251
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Research Area: Neurological Disease Biological Activity: (-)-Huperzine A is an Acetylcholinesterase inhibitor and NMDA receptor antagonist with an IC50 of 126 μM for NMDA-induced current. Huperzine A, is a naturally occurring sesquiterpene alkaloid compound found in the plant firmoss Huperzia serrata. The IC(50) values of huperzine A were neither altered by changing the concentrations of glycine (2-0.2 μM) and pH (7.4-6.7) in the external solution, nor by addition of Zn(2+) (5 μM) and dithiothreitol (5 mM) to the external solution. [1][2]References on (-)-Huperzine A[1] http://en.wikipedia.org/wiki/Huperzine_A, , [2] Neuroscience., 2001, 105(3):663-9. |
PATENTS
PATENTS
PubChem Patent
Google Patent