I0G

(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

Created:2006-08-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count3
Bond Count42
Aromatic Bond Count12
2D diagram of I0G

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Chemical Component Summary

Name(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Systematic Name (OpenEye OEToolkits)(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
FormulaC18 H18 O3
Molecular Weight282.334
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Oc1ccc(cc1)C4Oc2c(cc(O)cc2)C3CCCC34
SMILESCACTVS3.341Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[CH]24
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O
Canonical SMILESCACTVS3.341 Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O
InChIInChI1.03 InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
InChIKeyInChI1.03 XIESSJVMWNJCGZ-VKJFTORMSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07933 
NameErteberel
Groups
  • experimental
  • investigational
DescriptionErteberel is an estrogen receptor beta agonist that has been used in trials studying the treatment of Benign Prostatic Hyperplasia.
Synonyms
  • Erteberel
  • (3aS,4R,9bR)-4-(4-Hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta(c)(1) benzopyran-8-ol
Categories
  • Heterocyclic Compounds, Fused-Ring
  • Pyrans
CAS number533884-09-2

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Estrogen receptor betaMDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...unknownagonist
Estrogen receptorMTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...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
Pharos CHEMBL278703
PubChem 10286159
ChEMBL CHEMBL278703