AUR

AUROVERTIN B

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count6
Bond Count67
Aromatic Bond Count6
2D diagram of AUR

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Chemical Component Summary

NameAUROVERTIN B
Systematic Name (OpenEye OEToolkits)[(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxo-pyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] ethanoate
FormulaC25 H32 O8
Molecular Weight460.517
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1OC(=C(C(OC)=C1)C)\C=C\C=C\C=C\C3OC2(C(OC(=O)C)C(OC2CC)(C3O)C)C
SMILESCACTVS3.341CC[CH]1O[C]2(C)[CH](O)[CH](O[C]1(C)[CH]2OC(C)=O)C=CC=CC=CC3=C(C)C(=CC(=O)O3)OC
SMILESOpenEye OEToolkits1.5.0CCC1C2(C(C(O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C
Canonical SMILESCACTVS3.341 CC[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C=C\C=C\C3=C(C)C(=CC(=O)O3)OC
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@@H](O2)\C=C\C=C\C=C\C3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C
InChIInChI1.03 InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
InChIKeyInChI1.03 QXCOFYWOWZJFEA-YJMRODJJSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07394 
NameAUROVERTIN B
Groups experimental
SynonymsAUROVERTIN B
CategoriesPyrans

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
ATP synthase subunit alpha, mitochondrialMLSVRVAAAVVRALPRRAGLVSRNALGSSFIAARNFHASNTHLQKTGTAE...unknown
ATP synthase subunit beta, mitochondrialMLGFVGRVAAAPASGALRRLTPSASLPPAQLLLRAAPTAVHPVRDYAAQT...unknown
ATP synthase subunit gamma, mitochondrialMFSRAGVAGLSAWTLQPQWIQVRNMATLKDITRRLKSIKNIQKITKSMKM...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 444853