CARVACROL

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Search structure


Synonyms	Carvacrol
UNII	9B1J4V995Q
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	RECUKUPTGUEGMW-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(C)c(O)c1
InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14O
Molecular Weight	150.22
AlogP	3.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Lipophilicity, logP of the compound	None	3.49
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	90.0 %
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	48.0 %
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	-6.0 %
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	8.0 %
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	5.0 %
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	86.0 %
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	46.0 %
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	-3.0 %
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	9.0 %
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	8.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 4 uL in 2 mM acetone by direct bioautography	Colletotrichum gloeosporioides	3.5 mm
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 4 uL in 2 mM acetone by direct bioautography	Colletotrichum fragariae	3.4 mm
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 4 uL in 2 mM acetone by direct bioautography	Colletotrichum acutatum	4.5 mm
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 30 uM by 96-well microdilution broth assay	Botryotinia fuckeliana	36.9 %
Toxicity to Musca domestica (house fly) applied to pronotum assessed as compound level per fly causing insect mortality measured after 24 hr	Musca domestica	60.1 ug
Displacement of [3H]TBOB binding to GABA receptor in Musca domestica (house fly) heads homogenates assessed as [3H]TBOB binding at 500 uM incubated for 90 min by scintillation counting method	Musca domestica	156.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL281202
FDA SRS	9B1J4V995Q
PDB	S5V
PubChem	10364
SureChEMBL	SCHEMBL24734

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).