(6R)-3,7-DIMETHYL-7-HYDROXY-2-OCTEN-6-OLIDE

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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 ICSVRXLISHBJRU-MRVPVSSYSA-N
Smiles CC1=CC(=O)O[C@H](CC1)C(C)(C)O
InChI
InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O3
Molecular Weight 184.23
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria alternata
- - - - 70.9
Alternaria mali
- - - - 66
Botryotinia fuckeliana
- - - - 72
Colletotrichum gloeosporioides
- - - - 71.1
Colletotrichum lindemuthianum
- - - - 62.3
Fusarium graminearum
- - - - 73.8
Fusarium oxysporum
- - - - 53.5
Fusarium verticillioides
- - - - 55.6
Phytophthora infestans
- - - - 66.4
Pseudocercospora musae
- - - - 65.5
Sclerotinia sclerotiorum
- - - - 81.8
Thanatephorus cucumeris
- - - - 80.2
Verticillium dahliae
- - - - 66.6

Cross References

Resources Reference
ChEMBL CHEMBL2271745
PubChem 76319759
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