(S)(+)CARVONE

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Search structure


Synonyms	S(+)-Carvone
UNII	4RWC1CMS3X
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-VIFPVBQESA-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-/m0/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
Lipophilicity, logP of the compound	None	3.07
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	94.0 %
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	85.0 %
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	30.0 %
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	21.0 %
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	-10.0 %
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	96.0 %
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	91.0 %
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	53.0 %
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	45.0 %
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	-10.0 %
Mixed type inhibition of Electrophorus electricus (electric eel) acetylcholinesteraseAChE using acetylthiocholine iodide substrate by Ellman method based colorimetry	Electrophorus electricus	None
Reversible inhibition of Electrophorus electricus (electric eel)acetylcholinesterase (AChE) using acetylthiocholine iodide substrate by Ellman method based colorimetry	Electrophorus electricus	None
Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide substrate by Ellman method based colorimetry	Electrophorus electricus	300000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL501949
FDA SRS	4RWC1CMS3X
PDB	0WU
PubChem	16724
SureChEMBL	SCHEMBL184022
ZINC	ZINC00968102

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).