OEV

(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

Created: 2008-05-21
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count4
Bond Count49
Aromatic Bond Count0
2D diagram of OEV

Chemical Component Summary

Name(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Systematic Name (OpenEye OEToolkits)(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
FormulaC15 H29 N O4
Molecular Weight287.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04OC1C(=CC(NCCCCCCCC)C(O)C1O)CO
SMILESCACTVS3.341CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCNC1C=C(C(C(C1O)O)O)CO
Canonical SMILESCACTVS3.341 CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO
InChIInChI1.03 InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyInChI1.03 UPZUHYMBTUUPML-KBXIAJHMSA-N

Drug Info: DrugBank

DrugBank IDDB08321 
Name(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Groups experimental
Synonyms(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

Drug Targets

NameTarget SequencePharmacological ActionActions
Alpha-mannosidase 2MKLSRQFTVFGSAIFCVVIFSLYLMLDRGHLDYPRNPRREGSFPQGQLSM...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

Related Resource References

Resource NameReference
PubChem 9817381
ChEMBL CHEMBL1234952