ATRANORIN

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Synonyms
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
Assay Description Organism Bioactivity Reference
Antifungal activity against Pythium debaryanum assessed as growth inhibition by poisoned food technique Pythium debaryanum 44.79 ug ml-1
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium debaryanum 56.33 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium debaryanum 78.0 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium debaryanum 89.67 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition by poisoned food technique Pythium aphanidermatum 104.73 ug ml-1
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Pythium aphanidermatum 22.0 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 125 ug/ml by poisoned food technique Pythium aphanidermatum 43.0 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 250 ug/ml by poisoned food technique Pythium aphanidermatum 60.33 %
Antifungal activity against Fusarium udum assessed as growth inhibition by poisoned food technique Fusarium udum 50.32 ug ml-1
Antifungal activity against Fusarium udum assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Fusarium udum 50.0 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 125 ug/ml by poisoned food technique Fusarium udum 81.34 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 250 ug/ml by poisoned food technique Fusarium udum 90.0 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition by poisoned food technique Rhizoctonia bataticola 58.82 ug ml-1
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia bataticola 44.33 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia bataticola 67.67 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia bataticola 80.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition by poisoned food technique Rhizoctonia solani 64.63 ug ml-1
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Rhizoctonia solani 40.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 125 ug/ml by poisoned food technique Rhizoctonia solani 62.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 250 ug/ml by poisoned food technique Rhizoctonia solani 81.33 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition by poisoned food technique Athelia rolfsii 39.7 ug ml-1
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 62.5 ug/ml by poisoned food technique Athelia rolfsii 67.34 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 125 ug/ml by poisoned food technique Athelia rolfsii 89.67 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 250 ug/ml by poisoned food technique Athelia rolfsii 100.0 %
Toxicity against neonate larval stage of Spodoptera littoralis fed with diet containing compound assessed as reduction in larval survival at 15 to 110 umol/gm dry weight after 6 days by chronic feeding assay Spodoptera littoralis None
Growth retarding activity against neonate larval stage of Spodoptera littoralis fed with diet containing compound assessed as larval weight at 70 umol/gm dry weight after 6 days by chronic feeding bioassay (Rvb = 100%) Spodoptera littoralis 52.0 %
Growth retarding activity against neonate larval stage of Spodoptera littoralis fed with diet containing compound assessed as larval weight after 6 days by chronic feeding bioassay (Rvb = 100%) Spodoptera littoralis 51.0 %
Growth retarding activity against neonate larval stage of Spodoptera littoralis fed with diet containing compound measured per gm of dry weight after 6 days by chronic feeding bioassay Spodoptera littoralis 110.0 uM

Cross References

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