MELIARTENIN

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Search structure


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	NQVQTSVUXGDIAQ-YHZYXLQZSA-N
Smiles	CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]4(C)[C@@H]3[C@H](O)C(=O)[C@@]5(C)[C@@H](C[C@H]6O[C@@]456)c7cocc7
InChI	InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-21,23,30-32,34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,23?,24+,25+,26+,27+,28+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H36O10
Molecular Weight	532.58
AlogP	-0.8
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	159.19
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	38.0

Assay Description	Organism	Bioactivity	Reference
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as increase in larval mortality at 4 ug/cm2 by no choice leaf disk assay	Epilachna	127.49 hr
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as increase in larval mortality measured at 96 hr by no choice leaf disk assay	Epilachna	0.76 microg/cm2
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as increase in larval mortality at 0.25 ug/cm2 by no choice leaf disk assay	Epilachna	25.69 hr
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as increase in larval mortality at 0.5 ug/cm2 by no choice leaf disk assay	Epilachna	64.18 hr
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as increase in larval mortality at 1 ug/cm2 by no choice leaf disk assay	Epilachna	130.75 hr
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as larval mortality at 0.25 to 4 ug/cm2 measured after 24 hr by no choice leaf disk assay relative to untreated control	Epilachna	20.0 %
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as decrease in larval weight gain at 0.25 to 4 ug/cm2 measured after 144 hr by no choice leaf disk assay relative to untreated control	Epilachna	None
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as decrease in larval weight gain at 1 to 4 ug/cm2 measured after 96 hr by no choice leaf disk assay relative to untreated control	Epilachna	None
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as decrease in food consumption at 0.25 to 4 ug/cm2 measured after 6 days by no choice leaf disk assay relative to untreated control	Epilachna	None
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as decrease in food consumption at 0.25 to 4 ug/cm2 measured after 24 hr by no choice leaf disk assay relative to untreated control	Epilachna	None
Antifeedant activity against third-instar larval stage of Epilachna paenulata infested cucurbita maxima leaves assessed as feeding reduction after 24 hr by leaf disk choice assay	Epilachna	0.8 microg/cm2
Antifeedant activity against third-instar Epilachna paenulata measured assessed per cm2 leaf disk	Epilachna	0.8 ug

Cross References

Resources	Reference
ChEMBL	CHEMBL2270671
PubChem	76315965

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).