Bioactive Compound Details

BioIDbio199748
NameBULLATACIN
ChEMBL IDCHEMBL1159657
Molecular FormulaC36H64O7
Molecular Weight608.9
Molecular Weight (Monoisotopic)608.4652
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
SynonymsBullatacin|Rolliniastatin 2
SmilesCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InchiInChI=1S/C36H64O7/c1-3-4-5-6-7-10-13-16-19-30(38)32-21-23-34(42-32)35-24-22-33(43-35)31(39)20-17-14-11-8-9-12-15-18-29(37)26-28-25-27(2)41-36(28)40/h25,27,29-35,37-39H,3-24,26H2,1-2H3/t27?,29?,30-,31-,32+,33+,34+,35+/m1/s1
Inchi KeyPJQMINRIJUCTIZ-FKONRUPGSA-N
Molecular SpeciesNEUTRAL
Targets72.0
Bioactivities227.0
Np Likeness Score1.87
Records Key['6', 'Bullatacin', 'Bullatacin', '13 ; Bullatacin', '5', '6', '7', 'Bullaticin', 'Bullatacin', '1.1b', 'Bullatacin(1)', '1', '1', '11', '13', '13', 'bullatacin', '27 (Bullatacin)', '2', '5', '3']
Records Name[3-{2,13-Dihydroxy-13-[5'-(1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one (Rolliniastatin-2)", 'Bullatacin', "(S)-3-{(3R,12R,13R)-2,13-Dihydroxy-13-[(4R,2'R,5'R)-5'-((S)-1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one", "3-{2,13-Dihydroxy-13-[5'-(1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one (bullatacin)", 'Bullatacin', 'bullatacin', 'rolliniastatin 2', "(S)-3-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R,2'R,5'R)-5'-((S)-1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one", 'Bullatacin', 'bullatacin', "(S)-3-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R,2'R,5'R)-5'-((S)-1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one", 'Bullatacin', 'Bullatacin', 'rolliniastatin 2', 'bullatacin', 'bullatacin', '(S)-3-((2R,13R)-2,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((S)-1-hydroxyundecyl)-tetrahydrofuran-2-yl)-tetrahydrofuran-2-yl)tridecyl)-5-methylfuran-2(5H)-one', "3-{2,13-Dihydroxy-13-[5'-(1-hydroxy-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one", 'Bullatacin', 'Bullatacin', 'bullatacin']"
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure