EMBELIN

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Search structure


Synonyms	Embelin
UNII	SHC6U8F5ER
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	IRSFLDGTOHBADP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChI	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H26O4
Molecular Weight	294.39
AlogP	4.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	74.6
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against Homo sapiens (human) HepG2(2.2.1) cells assessed as growth inhibition at 20 uM after 24 to 72 hr by WST-8 assay	Homo sapiens	None
Cytotoxicity against Homo sapiens (human) HepG2(2.2.1) cells assessed as growth inhibition at 15 uM after 24 to 72 hr by WST-8 assay	Homo sapiens	None
Cytotoxicity against Homo sapiens (human) HepG2(2.2.1) cells assessed as growth inhibition at 10 uM after 24 to 72 hr by WST-8 assay	Homo sapiens	None
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure	Coptotermes formosanus	46.7 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure	Coptotermes formosanus	18.3 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 3 days post compound exposure	Coptotermes formosanus	3.3 %
Antifeedant activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 85 +/- 15.1 mg)	Coptotermes formosanus	10.7 mg
Antimycobacterial activity against MDR Mycobacterium tuberculosis grown in MGIT liquid medium assessed as growth inhibition measured after 4 weeks by BACTEC method	Mycobacterium tuberculosis	50.0 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown in MGIT liquid medium assessed as growth inhibition measured after 4 weeks by BACTEC method	Mycobacterium tuberculosis H37Rv	15.0 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in ethanol/methanol measured after 4 weeks	Mycobacterium tuberculosis H37Rv	14.7 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in DMSO measured after 4 weeks	Mycobacterium tuberculosis H37Rv	35.3 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in water measured after 4 weeks	Mycobacterium tuberculosis H37Rv	49.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL221137
FDA SRS	SHC6U8F5ER
PDB	EMJ
PubChem	3218
SureChEMBL	SCHEMBL148744

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).