Bioactive Compound Details

BioIDbio126559
Name12-O-ACETYLPSEURATA B
ChEMBL IDCHEMBL550304
Molecular FormulaC22H32O6
Molecular Weight392.49
Molecular Weight (Monoisotopic)392.2199
TypeSmall molecule
Max Phase--
Target IDTar94
Target NameNone
Synonyms12-O-acetylpseurata B
SmilesC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2C[C@H](OC(C)=O)[C@@H]1[C@H]3O
InchiInChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)7-6-15(24)20(3,4)13(21)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15+,16+,17+,19+,21+,22-/m0/s1
Inchi KeyZQERZRVPBSVQTR-XTZNAQLUSA-N
Molecular SpeciesNEUTRAL
Targets5.0
Bioactivities5.0
Np Likeness Score3.31
Records Key['2, 12-O-acetylpseurata B']
Records Name['3alpha,7alpha,14beta-trihydroxy-12alpha-acetoxy-ent-kaur-16-en-15-one']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure