CTS

CASTANOSPERMINE

Created:	2000-04-10
Last modified:	2020-06-05

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7 entries where CTS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	5
Bond Count	29
Aromatic Bond Count	0

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Chemical Component Summary
Name	CASTANOSPERMINE
Synonyms	(1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
Systematic Name (OpenEye OEToolkits)	(1S,4S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
Formula	C₈ H₁₅ N O₄
Molecular Weight	189.209
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1CCN2C1C(O)C(O)C(O)C2
SMILES	CACTVS	3.341	O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12
SMILES	OpenEye OEToolkits	1.5.0	C1CN2CC(C(C(C2C1O)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
InChI	InChI	1.03	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
InChIKey	InChI	1.03	JDVVGAQPNNXQDW-TVNFTVLESA-N

Drug Info: DrugBank

DrugBank ID	DB01816
Name	Castanospermine
Groups	experimental
Synonyms	Castanospermine (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxyindolizidine (1S-(1α,6β,7α,8β,8αβ))-octahydro-1,6,7,8-indolizinetetrol 1,6,7,8-tetrahydroxyoctahydroindolizine
Categories	Analgesics Analgesics, Non-Narcotic Anti-Inflammatory Agents beta-Glucosidase, antagonists & inhibitors Enzyme Inhibitors Glucosylceramidase, antagonists & inhibitors Glycoside Hydrolase Inhibitors Heterocyclic Compounds, Fused-Ring Immunologic Factors Immunosuppressive Agents Indolizines Peripheral Nervous System Agents Sensory System Agents
CAS number	79831-76-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glucan 1,3-beta-glucosidase	MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDN...	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