CUMINALDEHYDE


Synonyms	4-Isopropyl-Benzaldehyde 4-Isopropylbenzaldehyde Cuminaldehyde
UNII	O0893NC35F
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	WTWBUQJHJGUZCY-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(C=O)cc1
InChI	InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H12O
Molecular Weight	148.2
AlogP	2.78
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
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	70.0 %
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	100.0 ug.mL-1
Fumigant molluscicidal activity against Theba pisana (white garden snail) assessed as snail mortality after 24 hr	Theba pisana	100.0 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	28.37 ug
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days	Corticium	100.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days	Corticium	22.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days	Pythium	100.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days	Pythium	14.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL161577
FDA SRS	O0893NC35F
PubChem	326
SureChEMBL	SCHEMBL87226
ZINC	ZINC00968248

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).

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).