UMBELLIFERONE

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Synonyms
UNII 60Z60NTL4G
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 ORHBXUUXSCNDEV-UHFFFAOYSA-N
Smiles Oc1ccc2C=CC(=O)Oc2c1
InChI
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O3
Molecular Weight 162.14
AlogP 1.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Antifeedant activity against third-instar larvae of Mythimna separata (Oriental armyworm) at 2 mg/ml applied on wheat leaf after 48 hr by non-choice leaf disk method relative to control Mythimna separata 17.3 %
Antifeedant activity against third-instar larvae of Mythimna separata (Oriental armyworm) at 2 mg/ml applied on wheat leaf after 24 hr by non-choice leaf disk method relative to control Mythimna separata 25.4 %
Stimulation of Diaporthe ampelina growth at 30 to 300 uM after 120 hr by microplate photometric analysis Diaporthe ampelina None
Stimulation of Phomopsis obscurans growth at 30 to 300 uM after 120 hr by microplate photometric analysis Phomopsis obscurans None
Stimulation of Botryotinia fuckeliana growth at 30 to 300 uM after 48 hr by microplate photometric analysis Botryotinia fuckeliana None
Stimulation of Colletotrichum gloeosporioides growth at 30 to 300 uM after 48 hr by microplate photometric analysis Colletotrichum gloeosporioides None
Stimulation of Colletotrichum acutatum growth at 30 uM after 48 hr by microplate photometric analysis Colletotrichum acutatum 15.0 %
Antifungal activity against Aspergillus flavus LM 26 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus LM 210 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus ATCC 16013 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus LM 247 after 72 hr by broth microdilution method Aspergillus flavus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 40640 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 46913 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus IPP 210 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 16913 after 72 hr by broth microdilution method Aspergillus fumigatus 1.89 Antifungal activity against Aspergillus fumigatus ATCC 16913 after 72 hr by broth microdilution method Aspergillus fumigatus 2048.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL51628
FDA SRS 60Z60NTL4G
PDB 07L
PubChem 5281426
SureChEMBL SCHEMBL22018
ZINC ZINC00058111
CONTENTS