CONIFERYL ALDEHYDE


Synonyms	4-Hydroxy3-Methoxy Cinnamaldehyde Coniferaldehyde Coniferylaldehyde Ferulic Aldehyde Trans-Coniferylaldehyde
UNII	06TPT01AD5
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	DKZBBWMURDFHNE-NSCUHMNNSA-N
Smiles	COc1cc(\C=C\C=O)ccc1O
InChI	InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H10O3
Molecular Weight	178.18
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Antifungal activity against Fusarium incarnatum assessed as growth inhibition by broth microdilution method	Fusarium incarnatum	400.0 ug.mL-1
Antifeedant activity against Locusta migratoria final stadium nymphs at 100 ppm by glass-fiber choice assay	Locusta migratoria	4.5 %
Antifeedant activity against Spodoptera exigua final stadium nymphs at 100 ppm by glass-fiber choice assay	Spodoptera exigua	4.0 %
Antifeedant activity against Heliothis virescens (tobacco budworm) final stadium nymphs at 100 ppm by glass-fiber choice assay	Heliothis virescens	2.2 %
Antifungal activity against Fusarium verticillioides assessed as growth inhibition after 48 hr by inverted light microscopic analysis	Fusarium verticillioides	None	Antifungal activity against Fusarium verticillioides assessed as growth inhibition after 48 hr by inverted light microscopic analysis	Fusarium verticillioides	240.0 ug.mL-1
Antifungal activity against Fusarium verticillioides assessed as growth inhibition at 0.2 mg/mL after 48 hr by inverted light microscopic analysis	Fusarium verticillioides	20.0 %
Fungistatic activity against Fusarium verticillioides after 48 hr by broth microdilution method	Fusarium verticillioides	400.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL242529
FDA SRS	06TPT01AD5
PDB	CIY
PubChem	5280536
SureChEMBL	SCHEMBL167835
ZINC	ZINC01529491

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).