VERBENONE

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Search structure


UNII	99S17893UW
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	DCSCXTJOXBUFGB-SFYZADRCSA-N
Smiles	CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
InChI	InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14O
Molecular Weight	150.22
AlogP	2.08
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Induction of growth of Fusarium graminearum after 4 to 12 days	Fusarium graminearum	None
Antimicrobial activity against Candida albicans ATCC 14053 assessed as growth inhibition after 24 hr by broth microdilution method	Candida albicans	900.0 uL/ml
Antimicrobial activity against Pseudomonas aeruginosa ATCC 9027 assessed as growth inhibition after 24 hr by broth microdilution method	Pseudomonas aeruginosa	900.0 uL/ml
Antimicrobial activity against Escherichia coli ATCC 8739 assessed as growth inhibition after 24 hr by broth microdilution method	Escherichia coli ATCC 8739	900.0 uL/ml
Antimicrobial activity against Staphylococcus epidermidis ATCC 12228 assessed as growth inhibition after 24 hr by broth microdilution method	Staphylococcus epidermidis ATCC 12228	900.0 uL/ml
Antimicrobial activity against Staphylococcus aureus ATCC 6538 assessed as growth inhibition after 24 hr by broth microdilution method	Staphylococcus aureus	900.0 uL/ml
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition after 4 to 12 days	Rhizoctonia solani	None
Antifungal activity against Fusarium culmorum assessed as mycelial growth inhibition after 4 to 12 days	Fusarium culmorum	None
Antifungal activity against Fusarium graminearum assessed as mycelial growth inhibition after 4 to 12 days	Fusarium graminearum	None
Antifungal activity against Fusarium oxysporum f. sp. lycopersici assessed as mycelial growth inhibition after 4 to 12 days	Fusarium oxysporum f. sp. lycopersici	None
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition after 4 to 12 days	Botryotinia fuckeliana	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1409937
FDA SRS	99S17893UW
PubChem	65724
SureChEMBL	SCHEMBL3506768
ZINC	ZINC00967600

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).