HUB

HUPERZINE B

Created:	2001-11-07
Last modified:	2011-06-04

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1 entries where HUB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	6

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Chemical Component Summary
Name	HUPERZINE B
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₆ H₂₀ N₂ O
Molecular Weight	256.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C
SMILES	CACTVS	3.341	CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24
SMILES	OpenEye OEToolkits	1.5.0	CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
Canonical SMILES	CACTVS	3.341	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
InChI	InChI	1.03	InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
InChIKey	InChI	1.03	YYWGABLTRMRUIT-HWWQOWPSSA-N

Drug Info: DrugBank

DrugBank ID	DB03348
Name	Huperzine B
Groups	investigational
Description	Huperzine B is a novel acetylcholinesterase inhibitor.
Synonyms	Huperzine B HupB
Indication	Under investigation for the treatment of Alzheimer's disease.
Categories	Drugs, Chinese Herbal Plant Extracts
CAS number	103548-82-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Acetylcholinesterase	MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682