Bioactive Compound Details

BioIDbio2512
NameNone
ChEMBL IDCHEMBL505694
Molecular FormulaC33H53NO7
Molecular Weight575.79
Molecular Weight (Monoisotopic)575.3822
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9(13)-Cyclodiscodermolide
SmilesC=C/C=C\C(C)C(OC(N)=O)C(C)C(O)C(C)/C=C(\C)C1C(C)C(O)C(C)C1/C=C/C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C
InchiInChI=1S/C33H53NO7/c1-10-11-13-17(2)31(41-33(34)39)23(8)28(35)19(4)16-18(3)27-22(7)29(36)20(5)25(27)14-12-15-26-21(6)30(37)24(9)32(38)40-26/h10-14,16-17,19-31,35-37H,1,15H2,2-9H3,(H2,34,39)/b13-11-,14-12+,18-16+/t17?,19?,20?,21-,22?,23?,24-,25?,26+,27?,28?,29?,30+,31?/m1/s1
Inchi KeyWKUKGIOEHKVKMX-KBJCMSFRSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities2.0
Np Likeness Score2.68
Records Key['6']
Records Name['9(13)-cyclodiscodermolide']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure