((1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL)3-(2-NITROPHENYL)ACRYLATE


Molecule Category	Free-form
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	KANLTTKFSWNWLB-WSOWTTRFSA-N
Smiles	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)\C=C\c2ccccc2[N+](=O)[O-]
InChI	InChI=1S/C19H25NO4/c1-13(2)16-10-8-14(3)12-18(16)24-19(21)11-9-15-6-4-5-7-17(15)20(22)23/h4-7,9,11,13-14,16,18H,8,10,12H2,1-3H3/b11-9+/t14-,16+,18-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H25NO4
Molecular Weight	331.41
AlogP	5.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	72.12
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Octanol-water partition coefficient, log P of the compound	None	5.18
Antimicrobial activity against Aspergillus niger MTCC 2425 after 7 days by serial dilution method	Aspergillus niger	2.33
Antimicrobial activity against Candida albicans MTCC 227 after 2 days by serial dilution method	Candida albicans	2.33
Antimicrobial activity against Escherichia coli MTCC 739 after 24 hr by serial dilution method	Escherichia coli	2.33
Antimicrobial activity against Bacillus subtilis MTCC 2423 after 24 hr by serial dilution method	Bacillus subtilis	2.03
Antimicrobial activity against Staphylococcus aureus MTCC 1430 after 24 hr by serial dilution method	Staphylococcus aureus	2.33

Cross References

Resources	Reference
ChEMBL	CHEMBL2236870
PubChem	76318981

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).