Molecule Category Free-form
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 LCWHXSKIEDVNCM-UHFFFAOYSA-N
Smiles CCCCc1ccc(Oc2ccc(cc2)C(=O)N(C)CC3=C(C)C(=O)C(=C(OC)C3=O)OC)cc1
InChI
InChI=1S/C28H31NO6/c1-6-7-8-19-9-13-21(14-10-19)35-22-15-11-20(12-16-22)28(32)29(3)17-23-18(2)24(30)26(33-4)27(34-5)25(23)31/h9-16H,6-8,17H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31NO6
Molecular Weight 477.55
AlogP 4.88
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 82.14
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Inhibition of Bos taurus (bovine) mitochondrial complex 3 electron transfer activity measured per mg of protein Bos taurus 1.0 micromol/min
Inhibition of Bos taurus (bovine) mitochondrial complex 3 electron transfer activity Bos taurus 3800.0 nM
Inhibition of Bos taurus (bovine) mitochondrial complex 2 electron transfer activity measured per mg of protein Bos taurus 0.017 micromol/min
Inhibition of Bos taurus (bovine) mitochondrial complex 2 electron transfer activity Bos taurus 760.0 nM
Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-DU oxidoreductase assay Bos taurus 840.0 nM
Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay Bos taurus 970.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2272025
PubChem 76323409