ALPHA-TERPINENE

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Search structure


UNII	I24X278AP1
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	YHQGMYUVUMAZJR-UHFFFAOYSA-N
Smiles	CC(C)C1=CC=C(C)CC1
InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H16
Molecular Weight	136.23
AlogP	3.45
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Aspergillus flavus assessed as mycelial growth at 60 uL after 4 to 12 days by agar disk diffusion method relative to untreated control	Aspergillus flavus	0.0 %
Antifungal activity against Aspergillus flavus assessed as mycelial growth at 20 uL after 4 to 12 days by agar disk diffusion method relative to untreated control	Aspergillus flavus	0.0 %
Contact toxicity against adult Sitophilus zeamais assessed as mortality applied to dorsal thorax of insect measured daily for 1 week	Sitophilus zeamais	3.47 mg.kg-1
Insecticidal activity against adult Sitophilus zeamais assessed as mortality measured daily for 1 week by fumigation assay	Sitophilus zeamais	5.46 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	277.5 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	253.2 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	263.3 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	293.9 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	260.0 microg/cm3

Cross References

Resources	Reference
ChEMBL	CHEMBL2251642
FDA SRS	I24X278AP1
PDB	9MI
PubChem	7462
SureChEMBL	SCHEMBL44644
ZINC	ZINC00967593

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).