Synonyms
UNII O268W13H3O
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 MQYXUWHLBZFQQO-QGTGJCAVSA-N
Smiles CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H50O
Molecular Weight 426.72
AlogP 7.4
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
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
Antiproliferative activity against PHA-induced Homo sapiens (human) peripheral blood lymphocytes assessed as inhibition of [3H]-thymidine incorporation after 72 hr by beta-scintillation counting analysis Homo sapiens None Antiproliferative activity against PHA-induced Homo sapiens (human) peripheral blood lymphocytes assessed as inhibition of [3H]-thymidine incorporation after 72 hr by beta-scintillation counting analysis Homo sapiens 13.16 ug.mL-1
Immunomodulatory activity in neutrophils assessed as decrease in oxidative burst after 30 min by luminol-enhanced chemiluminescence assay None None Immunomodulatory activity in neutrophils assessed as decrease in oxidative burst after 30 min by luminol-enhanced chemiluminescence assay None 11.35 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL289191
FDA SRS O268W13H3O
PubChem 259846
SureChEMBL SCHEMBL148518
ZINC ZINC04081455