LICHEXANTHONE

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Synonyms
Molecule Category Free-form
UNII 92O5D9Z07W
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 QDLAGTHXVHQKRE-UHFFFAOYSA-N
Smiles COc1cc(C)c2C(=O)c3c(O)cc(OC)cc3Oc2c1
InChI
InChI=1S/C16H14O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O5
Molecular Weight 286.28
AlogP 3.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 64.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 16.67-37.33
Fusarium udum
- - - - 20.33-53.33
Pythium aphanidermatum
- - - - 13.03-42.66
Pythium debaryanum
- - - - 9.03-42.03
Rhizoctonia bataticola
- - - - 11.43-50
Rhizoctonia solani
- - - - 19.63-41

Cross References

Resources Reference
ChEMBL CHEMBL470650
FDA SRS 92O5D9Z07W
PubChem 5358904
SureChEMBL SCHEMBL4272316
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