(+)-DELTA-CADINENE

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Search structure


Synonyms	Alpha-Cadinene
Molecule Category	Free-form
UNII	7848KI47OS
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	FUCYIEXQVQJBKY-ZFWWWQNUSA-N
Smiles	CC(C)[C@@H]1CCC(=C2CCC(=C[C@@H]12)C)C
InChI	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.35
AlogP	4.94
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	15.0

Assay Description	Organism	Bioactivity	Reference
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 11.64 mg/l after 72 hr by spectrophotometry	Escherichia coli O157:H7	9.5 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 11.64 mg/l after 72 hr by spectrophotometry	Staphylococcus aureus	26.3 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 11.64 mg/l after 72 hr by spectrophotometry	Listeria monocytogenes	15.7 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 11.64 mg/l after 72 hr by spectrophotometry	Vibrio parahaemolyticus	32.5 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 11.64 mg/l after 72 hr by spectrophotometry	Salmonella enterica subsp. enterica serovar Typhimurium	4.3 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 11.64 mg/l after 72 hr by spectrophotometry	Bacillus cereus	20.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL445759
FDA SRS	7848KI47OS
PubChem	441005
SureChEMBL	SCHEMBL1760775

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).