BETA-CARYOPHYLLENE

/static/temp/default.svg

Search structure


Synonyms	Beta-Caryophylene Beta-Caryophyllene
UNII	BHW853AU9H
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	NPNUFJAVOOONJE-GFUGXAQUSA-N
Smiles	C\C\1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
InChI	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.35
AlogP	4.75
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Nematicidal activity against Meloidogyne incognita J2 (root-knot nematode) larvae immersed in compound solution for 24 hr assessed as reduction in larval motility	Meloidogyne incognita	1804.0 ug.mL-1
Insecticidal activity against abamectin-resistant female Tetranychus urticae ART-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay	Tetranychus urticae	53.4 microg/cm3
Insecticidal activity against pyridaben-resistant female Tetranychus urticae PRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay	Tetranychus urticae	44.7 microg/cm3
Insecticidal activity against fenpropathrin-resistant female Tetranychus urticae FRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay	Tetranychus urticae	47.7 microg/cm3
Insecticidal activity against chlorfenapyr-resistant female Tetranychus urticae CRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay	Tetranychus urticae	49.1 microg/cm3
Insecticidal activity against acaricide-susceptible female Tetranychus urticae KST (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay	Tetranychus urticae	47.6 microg/cm3

Cross References

Resources	Reference
ChEMBL	CHEMBL445740
FDA SRS	BHW853AU9H
PubChem	5281515
SureChEMBL	SCHEMBL113830
ZINC	ZINC08234282

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).