Bioactive Compound Details

BioIDbio543
NameCALPHOSTIN C
ChEMBL IDCHEMBL460433
Molecular FormulaC44H38O14
Molecular Weight790.77
Molecular Weight (Monoisotopic)790.2262
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsCalphostin C
SmilesCOc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InchiInChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45-47H,16-17H2,1-6H3/t20-,21-/m1/s1
Inchi KeySRJYZPCBWDVSGO-NHCUHLMSSA-N
Molecular SpeciesACID
Targets17.0
Bioactivities33.0
Np Likeness Score0.66
Records Key['PKF115-584', 'cal C', '102', 'calphostin C', 'SID26756811', 'Cal C', '1, PKF115-584', '1, PKF115-584', 'PKF115-584', 'BDBM213748', '83; PKF115-584']
Records Name['1-(4,9-dihydroxy-12-(2-((4-hydroxyphenoxy)carbonyloxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate', 'Calphostin C', '(R)-1-(4,9-dihydroxy-12-((R)-2-((4-hydroxyphenoxy)carbonyloxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate', '1-(4,9-dihydroxy-12-(2-((4-hydroxyphenoxy)carbonyloxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate', 'SID26756811', 'Calphostin C', 'Calphostin C', '1-(4,9-dihydroxy-12-(2-((4-hydroxyphenoxy)carbonyloxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate', '1-(4,9-dihydroxy-12-(2-((4-hydroxyphenoxy)carbonyloxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate', 'US9284299, PKF115-584', 'Calphostin C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure