BAEOMYCESIC ACID

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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 DUIBXZLCROUOFD-UHFFFAOYSA-N
Smiles COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O
InChI
InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18O8
Molecular Weight 374.34
AlogP 3.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 130.36
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 32.2-72.4
Fusarium udum
- - - - 33.46-57.86
Pythium aphanidermatum
- - - - 11.36-44.4
Pythium debaryanum
- - - - 18.3-77.14
Rhizoctonia bataticola
- - - - 17.1-49.13
Rhizoctonia solani
- - - - 33.4-81.63

Cross References

Resources Reference
ChEMBL CHEMBL2227773
PubChem 5321461
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