2BETA-(2-(4-NITROPHENOXY)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 VVXGFUYPQNOUGS-QWCYLASJSA-N
Smiles CC1(C)C[C@H](OCCOc2ccc(cc2)[N+](=O)[O-])[C@]34CC[C@@H](O)[C@@](C)(CC[C@@H]13)C4
InChI
InChI=1S/C23H33NO5/c1-21(2)14-20(23-11-9-19(25)22(3,15-23)10-8-18(21)23)29-13-12-28-17-6-4-16(5-7-17)24(26)27/h4-7,18-20,25H,8-15H2,1-3H3/t18-,19+,20-,22-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H33NO5
Molecular Weight 403.51
AlogP 4.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 84.51
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 76-81

Cross References

Resources Reference
ChEMBL CHEMBL2229234
PubChem 76322352
CONTENTS