L-CARVONE

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Search structure


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	ULDHMXUKGWMISQ-SECBINFHSA-N
Smiles	CC(=C)[C@@H]1CC=C(C)C(=O)C1
InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14O
Molecular Weight	150.22
AlogP	2.5
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

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	115.0 ug.mL-1
Nematicidal activity against Meloidogyne incognita J2 (root-knot nematode) larvae immersed in compound solution for 48 hr assessed as reduction in larval motility	Meloidogyne incognita	120.0 ug.mL-1
Nematicidal activity against Meloidogyne incognita J2 (root-knot nematode) larvae immersed in compound solution for 96 hr assessed as reduction in larval motility	Meloidogyne incognita	120.0 ug.mL-1
Lipophilicity, logP of the compound	None	2.71
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.2 uL/cm2 using 15% compound formulation	Tribolium castaneum	95.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.02 uL/cm2 using 15% compound formulation	Tribolium castaneum	74.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.002 uL/cm2 using 15% compound formulation	Tribolium castaneum	68.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.0002 uL/cm2 using 15% compound formulation	Tribolium castaneum	44.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.00002 uL/cm2 using 15% compound formulation	Tribolium castaneum	19.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.2 uL/cm2 using 15% compound formulation	Tribolium castaneum	100.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.02 uL/cm2 using 15% compound formulation	Tribolium castaneum	84.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.002 uL/cm2 using 15% compound formulation	Tribolium castaneum	55.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.0002 uL/cm2 using 15% compound formulation	Tribolium castaneum	35.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.00002 uL/cm2 using 15% compound formulation	Tribolium castaneum	21.0 %
Contact insecticidal activity against cotton leafworm Spodoptera littoralis third-instar larvae exposed to 1 mg/larva compound application through dorsum of larvae followed by feeding on fresh castor bean leaves assessed as insect mortality after 24 hr	Spodoptera littoralis	None
Fumigant insecticidal activity against cotton leafworm Spodoptera littoralis third-instar larvae fed on fresh castor bean leaves assessed as insect mortality after 24 hr	Spodoptera littoralis	19.48 ug.mL-1
Fumigant molluscicidal activity against Theba pisana (white garden snail) assessed as snail mortality after 24 hr	Theba pisana	27.01 ug.mL-1
Contact molluscicidal activity against Theba pisana (white garden snail ) exposed to compound throgh application to surface of snail body inside shell assessed as compound level per snail causing snail mortality after 24 hr	Theba pisana	132.18 ug

Cross References

Resources	Reference
ChEMBL	CHEMBL2229268

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).