2BETA-(2-(1,3-DIOXOISOINDOLIN-2-YL)ETHOXY)CLOVAN-9ALPHA-OL

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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 PEDWJVYKFTVVKB-BOWIAGTOSA-N
Smiles CC1(C)C[C@H](OCCN2C(=O)c3ccccc3C2=O)[C@]45CC[C@@H](O)[C@@](C)(CC[C@@H]14)C5
InChI
InChI=1S/C25H33NO4/c1-23(2)14-20(25-11-9-19(27)24(3,15-25)10-8-18(23)25)30-13-12-26-21(28)16-6-4-5-7-17(16)22(26)29/h4-7,18-20,27H,8-15H2,1-3H3/t18-,19+,20-,24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33NO4
Molecular Weight 411.53
AlogP 3.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 66.84
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 50-60

Cross References

Resources Reference
ChEMBL CHEMBL2229240
PubChem 76322353
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