Bioactive Compound Details

BioIDbio197757
NameNone
ChEMBL IDCHEMBL77199
Molecular FormulaC37H46O10
Molecular Weight650.77
Molecular Weight (Monoisotopic)650.3091
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
Synonyms2-Deacetoxytaxinine J|2-Desacetoxy Taxinine J
SmilesC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InchiInChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1
Inchi KeyMIJTXBNFQDJTPL-PXORYUGNSA-N
Molecular SpeciesNEUTRAL
Targets15.0
Bioactivities27.0
Np Likeness Score2.34
Records Key['17', '27', '44', '1, 2-DAT-J', '2', '10', '12']
Records Name['3-Phenyl-acrylic acid 7,9,10,13-tetraacetoxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester', '(E)-3-Phenyl-acrylic acid (1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetoxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester', '2-desacetoxy taxinine J', '2-deacetoxytaxinine J', '2-deacetoxytaxinine J', '(E)-3-Phenyl-acrylic acid (1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetoxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester', '2-deacetoxytaxinine J']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure