GRAVEOLINE

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Search structure


Synonyms	Graveoline
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	COBBNRKBTCBWQP-UHFFFAOYSA-N
Smiles	CN1C(=CC(=O)c2ccccc12)c3ccc4OCOc4c3
InChI	InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H13NO3
Molecular Weight	279.29
AlogP	3.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	38.77
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Stimulation of Diaporthe ampelina growth at 30 to 300 uM after 120 hr by microplate photometric analysis	Diaporthe ampelina	None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 100 uM after 120 hr by microplate photometric analysis	Phomopsis obscurans	100.0 %
Stimulation of Botryotinia fuckeliana growth at 30 uM after 48 hr by microplate photometric analysis	Botryotinia fuckeliana	None
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis	Fusarium oxysporum	44.0 %
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 30 to 300 uM after 48 hr by microplate photometric analysis	Colletotrichum fragariae	None
Phytotoxicity against Allium cepa (onion) assessed as inhibition of mitosis in root tips at 100 uM measured on day 7 of compound treatment by microscopy	Allium cepa	None
Phytotoxicity against Lemna paucicostata assessed as tissue degradation at 250 uM after 4 to 5 days	Lemna paucicostata	None
Phytotoxicity against Lemna paucicostata assessed as growth inhibition at 100 uM after 4 to 5 days	Lemna paucicostata	None
Phytotoxicity against Agrostis stolonifera assessed as mortality at 333 uM after 12 days	Agrostis stolonifera	None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as cellular leakage at 100 uM measured after incubation over 18 hr in darkness and 24 hr in light by spectrophotometry relative to control	Lactuca sativa	None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as reduction in chlorophyll content compound treated at 100 uM in darkness after 7 days followed by exposure to white light by spectrophotometry	Lactuca sativa	None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as reduction in chlorophyll content at 100 uM after 7 days by spectrophotometry	Lactuca sativa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1371756
PubChem	353825
ZINC	ZINC00265501

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).