ALTERNETHANOXIN A


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	VCSBQDYZRLMMNP-MRXNPFEDSA-N
Smiles	COc1cccc2c1[C@H](O)Oc3c(O)cc(C(=O)C)c(O)c23
InChI	InChI=1S/C16H14O6/c1-7(17)9-6-10(18)15-13(14(9)19)8-4-3-5-11(21-2)12(8)16(20)22-15/h3-6,16,18-20H,1-2H3/t16-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H14O6
Molecular Weight	302.28
AlogP	1.99
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	96.22
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Antifungal activity against Saccharomyces cerevisiae at 100 ug/disk	Saccharomyces cerevisiae	None
Antibacterial activity against Escherichia coli at 100 ug/disk	Escherichia coli	None
Antibacterial activity against Xanthomonas campestris at 100 ug/disk	Xanthomonas campestris	None
Antibacterial activity against Bacillus subtilis at 100 ug/disk	Bacillus subtilis	None
Phytotoxicity against Phleum pratense (timothy grass) assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Phleum pratense	1.0 mm
Phytotoxicity against Elymus repens (couch grass) assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Elymus repens	1.0 mm
Phytotoxicity against Aegopodium podagraria (bishop's weed) assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Aegopodium podagraria	1.0 mm
Phytotoxicity against Convolvulus arvensis assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Convolvulus arvensis	1.0 mm
Phytotoxicity against Amaranthus rethroflexus assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Amaranthus retroflexus	1.0 mm
Phytotoxicity against Taraxacum officinale (dandelion) assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Taraxacum officinale	1.0 mm
Phytotoxicity against Calendula officinalis assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Calendula officinalis	1.0 mm
Phytotoxicity against Cirsium arvense (Canada thistle) assessed as necrotic lesion diameter at 2 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Cirsium arvense	1.0 mm
Phytotoxicity against Sonchus arvensis (field sow-thistle) assessed as necrotic lesion diameter at 4 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Sonchus arvensis	4.0 mm
Phytotoxicity against Sonchus arvensis (field sow-thistle) assessed as necrotic lesions at 1 mg/mL at 24 degC measured after 2 days by leaf disk-puncture assay	Sonchus arvensis	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2251689

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).