Bioactive Compound Details

BioIDbio197449
NameNone
ChEMBL IDCHEMBL231831
Molecular FormulaC51H55NO17
Molecular Weight953.99
Molecular Weight (Monoisotopic)953.347
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
Synonyms2'-Succinyltaxol
SmilesCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InchiInChI=1S/C51H55NO17/c1-27-33(66-47(62)41(67-37(58)23-22-36(56)57)39(30-16-10-7-11-17-30)52-45(60)31-18-12-8-13-19-31)25-51(63)44(68-46(61)32-20-14-9-15-21-32)42-49(6,34(55)24-35-50(42,26-64-35)69-29(3)54)43(59)40(65-28(2)53)38(27)48(51,4)5/h7-21,33-35,39-42,44,55,63H,22-26H2,1-6H3,(H,52,60)(H,56,57)/t33-,34-,35+,39-,40+,41+,42-,44-,49+,50-,51+/m0/s1
Inchi KeyRBNOJYDPFALIQZ-LAVNIZMLSA-N
Molecular SpeciesACID
Targets4.0
Bioactivities6.0
Np Likeness Score1.68
Records Key['2', '16', '6']
Records Name['4-{[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}-4-oxobutanoic acid', 2'-Succinyltaxol", 'NA']"
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure