7-OXO-13,14,15,16-TETRANORLABD-8(17)-EN-12-AL


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	NOTUMAFJLQEUEE-DUVNUKRYSA-N
Smiles	CC1(C)CCC[C@]2(C)[C@@H](CC=O)C(=C)C(=O)C[C@@H]12
InChI	InChI=1S/C16H24O2/c1-11-12(6-9-17)16(4)8-5-7-15(2,3)14(16)10-13(11)18/h9,12,14H,1,5-8,10H2,2-4H3/t12-,14-,16+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H24O2
Molecular Weight	248.36
AlogP	2.95
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Antifungal activity against Cryptococcus neoformans CECT 1075 after 48 hr	Cryptococcus neoformans	100.0 ug.mL-1
Antifungal activity against Candida albicans CECT 1394 after 48 hr	Candida albicans	100.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae S3 after 48 hr	Saccharomyces cerevisiae	100.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 24 hr	Pseudomonas aeruginosa	100.0 ug.mL-1
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhimurium after 24 hr	Salmonella enterica subsp. enterica serovar Typhimurium	100.0 ug.mL-1
Antibacterial activity against Proteus after 24 hr	Proteus	100.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 8 after 24 hr	Staphylococcus aureus	100.0 ug.mL-1
Antibacterial activity against Enterococcus faecalis OGIX after 24 hr	Enterococcus faecalis	100.0 ug.mL-1
Antibacterial activity against Bacillus subtilis CECT 397 after 24 hr	Bacillus subtilis	100.0 ug.mL-1
Cytotoxicity against Homo sapiens (human) HT-29 cells	Homo sapiens	2.5 ug.mL-1
Cytotoxicity against Homo sapiens (human) SK-MEL-28 cells	Homo sapiens	2.5 ug.mL-1
Cytotoxicity against Homo sapiens (human) P388 cells	Homo sapiens	1.2 ug.mL-1
Cytotoxicity against Homo sapiens (human) A549 cells	Homo sapiens	1.2 ug.mL-1
Antifeedant activity against Spodoptera littoralis	Spodoptera littoralis	None
Antifeedant activity against Spodoptera littoralis at 10 ppm	Spodoptera littoralis	-10.0 %
Antifeedant activity against Spodoptera littoralis at 100 ppm	Spodoptera littoralis	43.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272195
PubChem	15764951

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).