Bioactive Compound Details

BioIDbio1332
NameITOSIDE C
ChEMBL IDCHEMBL522364
Molecular FormulaC27H28O12
Molecular Weight544.51
Molecular Weight (Monoisotopic)544.1581
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsItoside C
SmilesO=C(O[C@@H]1[C@@H](O)[C@H](Oc2ccc(O)cc2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@H]1O)c1ccccc1
InchiInChI=1S/C27H28O12/c28-13-19-21(31)23(39-24(33)15-6-2-1-3-7-15)22(32)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21-,22-,23+,25-,27?/m1/s1
Inchi KeyLZMZVGLTYMYFFB-SYCYEJLUSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score1.88
Records Key['9']
Records Name['Itoside C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure