(-)-(R)-MELLEIN


Synonyms	(R)-Mellein
UNII	Y30Y67M5SV
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	KWILGNNWGSNMPA-ZCFIWIBFSA-N
Smiles	C[C@@H]1Cc2cccc(O)c2C(=O)O1
InChI	InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H10O3
Molecular Weight	178.18
AlogP	1.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of seedlings growth after 5 days	Medicago sativa	100.0 %
Herbicidal activity against Lepidium sativum assessed as inhibition of seedlings growth after 2 days	Lepidium sativum	100.0 %
Antimicrobial activity against 'Chlorella' fusca at 0.9 mg by agar diffusion test	Chlorella fusca	14.0 mm
Antimicrobial activity against Eurotium repens at 0.9 mg by agar diffusion test	Eurotium repens	6.0 mm
Antimicrobial activity against Mycotypha microspora at 0.9 mg by agar diffusion test	Mycotypha microspora	0.0 mm
Antimicrobial activity against Microbotryum violaceum at 0.9 mg by agar diffusion test	Microbotryum violaceum	8.0 mm
Antimicrobial activity against Escherichia coli at 0.9 mg by agar diffusion test	Escherichia coli	2.0 mm
Antimicrobial activity against Bacillus megaterium at 0.9 mg by agar diffusion test	Bacillus megaterium	2.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL499303
FDA SRS	Y30Y67M5SV
PubChem	114679
SureChEMBL	SCHEMBL13925629

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).