EUGENOL

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Synonyms
Molecule Category Free-form
UNII 3T8H1794QW
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 RRAFCDWBNXTKKO-UHFFFAOYSA-N
Smiles COc1cc(CC=C)ccc1O
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 2.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 100-100
Aspergillus flavus
- - - - 44.22-100
Aspergillus niger
- - - - 70.58-100
Bipolaris oryzae
- - - - 86.98-100
Colletotrichum
- - - - 100
Curvularia
- - - - 50.04-97.04
Fusarium verticillioides
- - - - 100-100
Mus musculus
- - - - 32.93
Nigrospora
- - - - 50.04-98.23
Rhizoctonia solani
- - - - 100-100

Cross References

Resources Reference
ChEMBL CHEMBL42710
FDA SRS 3T8H1794QW
PDB EOL
PubChem 3314
SureChEMBL SCHEMBL20361
ZINC ZINC00001411
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