BAKUCHIOL

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII OT12HJU3AR

Structure

InChI Key LFYJSSARVMHQJB-QIXNEVBVSA-N
Smiles C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
InChI
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24O
Molecular Weight 256.39
AlogP 5.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Inhibition of concanavalin A-induced BALB/c mouse T cell proliferation at 1 uM after 48 hrs Mus musculus -14.0 % Inhibition of concanavalin A-induced BALB/c mouse T cell proliferation at 1 uM after 48 hrs Mus musculus -19.0 %
Inhibition of concanavalin A-induced BALB/c mouse T cell proliferation at 10 uM after 48 hrs Mus musculus -27.0 % Inhibition of concanavalin A-induced BALB/c mouse T cell proliferation at 10 uM after 48 hrs Mus musculus -45.0 %
Inhibition of concanavalin A-induced BALB/c mouse T cell proliferation at 100 uM after 48 hrs Mus musculus -18.0 % Inhibition of concanavalin A-induced BALB/c mouse T cell proliferation at 100 uM after 48 hrs Mus musculus -100.0 %
Inhibition of lipopolysaccharide-induced BALB/c mouse B cell proliferation at 1 uM after 48 hrs Mus musculus -21.0 % Inhibition of lipopolysaccharide-induced BALB/c mouse B cell proliferation at 1 uM after 48 hrs Mus musculus -26.0 %
Inhibition of lipopolysaccharide-induced BALB/c mouse B cell proliferation at 10 uM after 48 hrs Mus musculus -39.0 % Inhibition of lipopolysaccharide-induced BALB/c mouse B cell proliferation at 10 uM after 48 hrs Mus musculus -42.0 %
Inhibition of lipopolysaccharide-induced BALB/c mouse B cell proliferation at 100 uM after 48 hrs Mus musculus -32.0 % Inhibition of lipopolysaccharide-induced BALB/c mouse B cell proliferation at 100 uM after 48 hrs Mus musculus -99.0 %
Toxicity in Salmonella Typhimurium T98 at 600 ug/plate after 72 hrs by Ames assay in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 30.0 %
Toxicity in Salmonella Typhimurium T98 at 300 ug/plate after 72 hrs by Ames assay in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 20.0 %
Toxicity in Salmonella Typhimurium T98 at 150 ug/plate after 72 hrs by Ames assay in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 20.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-aminoanthracene-induced mutation at 600 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 81.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-aminoanthracene-induced mutation at 300 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 84.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-aminoanthracene-induced mutation at 150 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 91.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of acetylaminofluorene-induced mutation at 600 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 0.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of acetylaminofluorene-induced mutation at 300 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 0.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of acetylaminofluorene-induced mutation at 150 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 0.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of benzo[a]pyrene-induced mutation at 600 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 43.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of benzo[a]pyrene-induced mutation at 300 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 28.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of benzo[a]pyrene-induced mutation at 150 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 0.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-nitroflorene-induced mutation at 600 ug/plate after 72 hrs Salmonella enterica subsp. enterica serovar Typhimurium 92.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-nitroflorene-induced mutation at 300 ug/plate after 72 hrs Salmonella enterica subsp. enterica serovar Typhimurium 79.0 %
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-nitroflorene-induced mutation at 150 ug/plate after 72 hrs Salmonella enterica subsp. enterica serovar Typhimurium 75.0 %
Inhibition of electric eel AChE at 2 mg/ml by Ellman's method Electrophorus electricus -7.92 %
Inhibition of horse BChE at 2 mg/ml by Ellman's method Equus caballus 13.38 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 2.33 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.323 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.02 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.02 %

Cross References

Resources Reference
ChEMBL CHEMBL262344
DrugBank DB16102
FDA SRS OT12HJU3AR
PubChem 5468522
SureChEMBL SCHEMBL9921172
ZINC ZINC000001644304
CONTENTS