Bioactive Compound Details

BioIDbio198511
Name2-acetyl-14,15-dihydroajugapitin
ChEMBL IDCHEMBL2272209
Molecular FormulaC31H46O11
Molecular Weight594.7
Molecular Weight (Monoisotopic)594.304
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
SynonymsNone
SmilesCCC(C)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
InchiInChI=1S/C31H46O11/c1-8-16(2)27(35)42-26-22(39-19(5)33)13-23-29(7,24-12-21-9-10-36-28(21)41-24)17(3)11-25(40-20(6)34)30(23,14-37-18(4)32)31(26)15-38-31/h16-17,21-26,28H,8-15H2,1-7H3/t16?,17-,21-,22-,23-,24+,25+,26+,28+,29+,30+,31-/m1/s1
Inchi KeyKQWJUYFEDHMNDM-OAUDYFMNSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score2.72
Records Key['2-acetyl-14,15-dihydroajugapitin']
Records Name['2-acetyl-14,15-dihydroajugapitin']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure