Bioactive Compound Details

BioIDbio198196
NameNone
ChEMBL IDCHEMBL525977
Molecular FormulaC46H62O17
Molecular Weight886.99
Molecular Weight (Monoisotopic)886.3987
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
Synonyms3',2'-O-Diacetylipomoeassin A
SmilesC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3OC(C)=O
InchiInChI=1S/C46H62O17/c1-8-17-34-21-16-11-10-15-20-33(50)23-25-36(51)54-26-35-39(61-37(52)24-22-32-18-13-12-14-19-32)41(62-44(53)27(3)9-2)42(58-31(7)49)46(60-35)63-43-40(57-30(6)48)38(56-29(5)47)28(4)55-45(43)59-34/h9,12-14,18-19,22,24,28,34-35,38-43,45-46H,8,10-11,15-17,20-21,23,25-26H2,1-7H3/b24-22+,27-9+/t28-,34+,35-,38+,39-,40+,41+,42-,43-,45+,46+/m1/s1
Inchi KeyNYGAQLGOMHZMDL-RTCKPQKQSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score1.51
Records Key['6']
Records Name[3',2''-O-diacetylipomoeassin A"]"
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure