ATRANORIN

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Synonyms
Molecule Category Free-form
UNII 450U2VJ2VG
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 YLOYKYXNDHOHHT-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O
InChI
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3

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
- - - - 67.34-100
Fusarium udum
- - - - 50-90
Pythium aphanidermatum
- - - - 22-60.33
Pythium debaryanum
- - - - 56.33-89.67
Rhizoctonia bataticola
- - - - 44.33-80
Rhizoctonia solani
- - - - 40-81.33

Cross References

Resources Reference
ChEMBL CHEMBL173395
FDA SRS 450U2VJ2VG
PubChem 68066
SureChEMBL SCHEMBL1370191
ZINC ZINC00608186
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