Bioactive Compound Details

BioIDbio199041
NameNone
ChEMBL IDCHEMBL189051
Molecular FormulaC18H21BrO2
Molecular Weight349.27
Molecular Weight (Monoisotopic)348.0725
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
Synonyms2-Bromoestrone
SmilesC[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InchiInChI=1S/C18H21BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
Inchi KeyJVITVXNLPKMREE-JPVZDGGYSA-N
Molecular SpeciesNEUTRAL
Targets4.0
Bioactivities6.0
Np Likeness Score1.94
Records Key['36', '3', '13', '205c', '566']
Records Name['(8R,9S,13S,14S)-2-Bromo-3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one(8R,9S,13S,14S)-2-Bromo-3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one', '(8R,9S,13S,14S)-2-bromo-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one', '2-bromoestrone', '(8R,9S,13S,14S)-2-bromo-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one', '(8R,9S,13S,14S)-2-bromo-3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure