OXALICINE B


Synonyms	Oxalicine B
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	GADSICAILMLRQB-GVRUMSNVSA-N
Smiles	CC(=C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23OC4=C([C@@H]3O)C(=O)OC(=C4)c5cccnc5)[C@@]16CCC(=O)OC6
InChI	InChI=1S/C30H33NO7/c1-17(2)29(35)12-11-27(4)22(28(29)10-9-23(32)36-16-28)8-7-18(3)30(27)25(33)24-21(38-30)14-20(37-26(24)34)19-6-5-13-31-15-19/h5-7,13-15,22,25,33,35H,1,8-12,16H2,2-4H3/t22-,25-,27+,28-,29+,30+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H33NO7
Molecular Weight	519.59
AlogP	2.45
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	115.18
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	38.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Podosphaera fuliginea at 500 ppm	Podosphaera fuliginea	None
Fungicidal activity against Botryotinia fuckeliana at 500 ppm	Botryotinia fuckeliana	None
Miticidal activity against Tetranychus urticae (two-spotted spider mite) assessed as insect mortality at 500 ppm	Tetranychus urticae	None
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as insect mortality at 500 ppm	Plutella xylostella	None
Insecticidal activity against Bemisia argentifolii assessed as insect mortality at 500 ppm	Bemisia argentifolii	None
Antifeedant activity against Frankliniella occidentalis (western flower thrips) at 500 ppm	Frankliniella occidentalis	None
Insecticidal activity against Myzus persicae (green peach aphid) assessed as insect mortality at 100 ppm	Myzus persicae	82.0 %
Insecticidal activity against Frankliniella occidentalis (western flower thrips) assessed as insect mortality at 500 ppm	Frankliniella occidentalis	32.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as insect mortality at 200 ppm	Myzus persicae	87.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL474673
PubChem	21593946

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).