SKIMMIN

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Search structure


Synonyms	Skimmin
UNII	H072F03PQN
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	VPAOSFFTKWUGAD-TVKJYDDYSA-N
Smiles	OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H16O8
Molecular Weight	324.28
AlogP	-0.27
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	125.68
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against Spodoptera litura cells assessed as growth inhibition at 20 mg/L after 24 hr by MTT assay relative to control	Spodoptera litura	15.3 %
Antifungal activity against Ceratocystis paradoxa assessed as mycelial growth inhibition at 100 ug/disc after 2 to 4 days by disk diffusion method relative to control	Ceratocystis paradoxa	5.8 %		Antifungal activity against Ceratocystis paradoxa assessed as mycelial growth inhibition at 100 ug/disc after 2 to 4 days by disk diffusion method relative to control	Ceratocystis paradoxa	1.5 mm
Antifungal activity against Alternaria mali assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Alternaria mali	0.0 %		Antifungal activity against Alternaria mali assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Alternaria mali	0.0 mm
Antifungal activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Athelia rolfsii	24.1 %		Antifungal activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Athelia rolfsii	2.8 mm
Antifungal activity against Magnaporthe grisea assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Magnaporthe grisea	0.0 %		Antifungal activity against Magnaporthe grisea assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Magnaporthe grisea	0.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL526377
FDA SRS	H072F03PQN
PubChem	99693
SureChEMBL	SCHEMBL1944336
ZINC	ZINC01559620

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).