CALYCIN


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	CGRCGRBHNKRILW-JQIJEIRASA-N
Smiles	OC1=C(C(=O)O/C/1=C\2/C(=O)Oc3ccccc23)c4ccccc4
InChI	InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H10O5
Molecular Weight	306.27
AlogP	2.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	72.83
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Toxicity against neonate larval stage of Spodoptera littoralis fed with diet containing compound assessed as reduction in larval survival at 15 to 110 umol/gm dry weight after 6 days by chronic feeding assay	Spodoptera littoralis	None
Induction of imago developmental aberrations with imperfect wings in Spodoptera littoralis fed with diet containing compound at 110 umol/gm dry weight treated for 6 days measured after transferring onto control diet by chronic feeding bioassay	Spodoptera littoralis	44.0 %
Change in pupal weight of Spodoptera littoralis fed with diet containing compound at 110 umol/gm dry weight treated for 6 days measured after transferring onto control diet by chronic feeding bioassay (Rvb = 0.40 +/-0.05 gms)	Spodoptera littoralis	0.33 g
Prolongation of duration of larval period in Spodoptera littoralis fed with diet containing compound at 110 umol/gm dry weight treated for 6 days measured after transferring onto control diet by chronic feeding bioassay (Rvb = 17 to 20 days)	Spodoptera littoralis	21.0 day
Growth retarding activity against neonate larval stage of Spodoptera littoralis fed with diet containing compound measured per gm of dry weight after 6 days by chronic feeding bioassay	Spodoptera littoralis	37.6 uM

Cross References

Resources	Reference
ChEMBL	CHEMBL2272214
PubChem	54694371
SureChEMBL	SCHEMBL534869

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).