Synonyms
UNII Z30RAY509F
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 DNVPQKQSNYMLRS-APGDWVJJSA-N
Smiles CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H44O
Molecular Weight 396.65
AlogP 6.93
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Inhibition of ATP sythesis in freshly lysed Spinacia oleracea (spinach) chloroplasts Spinacia oleracea None
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 0.91 ug.mL-1
Antifungal activity against Cryptococcus gastricus MTCC 1715 assessed as growth inhibition at 2 mg/mL after 48 hr by disk diffusion method Cryptococcus gastricus None
Antifungal activity against Saccharomyces cerevisiae MTCC 172 assessed as growth inhibition at 2 mg/mL after 48 hr by disk diffusion method Saccharomyces cerevisiae None
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhi MTCC 1251 assessed as growth inhibition at 2 mg/mL after 24 hr by disk diffusion method Salmonella enterica subsp. enterica serovar Typhi None
Antibacterial activity against Pseudomonas aeruginosa MTCC 2642 assessed as growth inhibition at 2 mg/mL after 24 hr by disk diffusion method Pseudomonas aeruginosa 8.7 mm
Antibacterial activity against Escherichia coli MTCC 82 assessed as growth inhibition at 2 mg/mL after 24 hr by disk diffusion method Escherichia coli None
Antibacterial activity against Staphylococcus aureus MTCC 96 assessed as growth inhibition at 2 mg/mL after 24 hr by disk diffusion method Staphylococcus aureus 11.2 mm
Antibacterial activity against Bacillus subtilis MTCC 2451 assessed as growth inhibition at 2 mg/mL after 24 hr by disk diffusion method Bacillus subtilis None
Antifungal activity against Candida albicans MTCC 3018 assessed as growth inhibition at 2 mg/mL after 48 hr by disk diffusion method Candida albicans None

Cross References

Resources Reference
ChEMBL CHEMBL1232562
FDA SRS Z30RAY509F
PDB ERG
PubChem 444679
SureChEMBL SCHEMBL43194
ZINC ZINC04084618