BETA-SITOSTEROL

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Synonyms
UNII S347WMO6M4
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KZJWDPNRJALLNS-VJSFXXLFSA-N
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H50O
Molecular Weight 414.71
AlogP 8.08
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 0.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HeLa cells after 48 hr by MTT assay Homo sapiens None
Inhibition of TNFalpha-induced NF-kappaB activity (unknown origin) expressed in HeLa cells cotreated with compound and 10 ng/ml TNF-alpha for 24 hr by reporter gene assay Homo sapiens None
Antiamoebic activity against Entamoeba histolytica Entamoeba histolytica 52.3 ug.mL-1
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 5 to 100 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster None
Toxicity in Artemia (brine shrimps) larvae Artemia None
Cytotoxicity against Homo sapiens (human) MDA-MB-231 cells assessed as growth inhibition by MTT assay Homo sapiens None
Inhibition of cathepsin D (unknown origin) using hemoglobin as substrate at 20 ug/mL after 30 min by spectrophotometric analysis Homo sapiens None
Antipyretic activity in Wistar albino Rattus norvegicus (rat) assessed as brewer's yeast-induced rectal tempeRattus norvegicus (rat)ure at 10 mg/kg, po measured at 23 hr (Rvb = 39.1+/- 0.18 degC) Rattus norvegicus 37.9 degrees C
Antipyretic activity in Wistar albino Rattus norvegicus (rat) assessed as brewer's yeast-induced rectal tempeRattus norvegicus (rat)ure at 10 mg/kg, po measured at 22 hr (Rvb = 39.1+/- 0.18 degC) Rattus norvegicus 38.0 degrees C
Antipyretic activity in Wistar albino Rattus norvegicus (rat) assessed as brewer's yeast-induced rectal tempeRattus norvegicus (rat)ure at 10 mg/kg, po measured at 21 hr (Rvb = 39.1+/- 0.18 degC) Rattus norvegicus 38.1 degrees C
Antipyretic activity in Wistar albino Rattus norvegicus (rat) assessed as brewer's yeast-induced rectal tempeRattus norvegicus (rat)ure at 10 mg/kg, po measured at 20 hr (Rvb = 39.1+/- 0.18 degC) Rattus norvegicus 38.1 degrees C
Antipyretic activity in Wistar albino Rattus norvegicus (rat) assessed as brewer's yeast-induced rectal tempeRattus norvegicus (rat)ure at 10 mg/kg, po measured at 19 hr (Rvb = 39.3 +/- 0.11 degC) Rattus norvegicus 39.6 degrees C
Anti-inflammatory activity in Swiss albino Mus musculus (mouse) assessed as inhibition of cotton pellet-induced granuloma formation at 10 mg/kg, po administered QD for 5 days measured at 1 hr post-last dose relative to control Mus musculus 30.37 %
Toxicity in Swiss albino Mus musculus (mouse) assessed as mortality up to 100 mg/kg, po measured up to 72 hr Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as presence of secretions up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as diarrhea up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as convulsions up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as tremors up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as ataxia up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as lethargy up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as effect on mobility up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as abdominal constriction up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Toxicity in Swiss albino Mus musculus (mouse) assessed as weight loss up to 100 mg/kg, po measured up to 24 hr relative to control Mus musculus None
Antidepressant activity in albino Mus musculus (mouse) assessed as reduction in immobility time at 100 mg/kg, ip administered 30 min prior to testing by forced-swim test relative to control Mus musculus None
Antidepressant activity in albino Mus musculus (mouse) assessed as reduction in immobility time at 50 mg/kg, ip administered 30 min prior to testing by forced-swim test relative to control Mus musculus None
Stimulation of central nervous system in albino Mus musculus (mouse) assessed as increase in rearing behaviour at 50 mg/kg, ip administered 30 min prior to testing by open-feild test relative to control Mus musculus None
Stimulation of central nervous system in albino Mus musculus (mouse) assessed as increase in number of lines crossed at 50 mg/kg, ip administered 30 min prior to testing by open-feild test relative to control Mus musculus None
Anxiolytic activity in albino Mus musculus (mouse) assessed as increase in number of open arm enteries at 100 mg/kg, ip administered 30 min prior to testing by elevated-plus maze test relative to control Mus musculus None
Anxiolytic activity in albino Mus musculus (mouse) assessed as increase in number of open arm enteries at 50 mg/kg, ip administered 30 min prior to testing by elevated-plus maze test relative to control Mus musculus None
Anxiolytic activity in albino Mus musculus (mouse) assessed as increase in time spent on open arm at 100 mg/kg, ip administered 30 min prior to testing by elevated-plus maze test relative to control Mus musculus None
Anxiolytic activity in albino Mus musculus (mouse) assessed as increase in time spent on open arm at 50 mg/kg, ip administered 30 min prior to testing by elevated-plus maze test relative to control Mus musculus None

Cross References

Resources Reference
ChEMBL CHEMBL221542
FDA SRS S347WMO6M4
PubChem 222284
SureChEMBL SCHEMBL16105
ZINC ZINC04095717
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