HARMINE


Synonyms	Harmine
UNII	4FHH5G48T7
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	BXNJHAXVSOCGBA-UHFFFAOYSA-N
Smiles	COc1ccc2c(c1)[nH]c3c(C)nccc23
InChI	InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H12N2O
Molecular Weight	212.25
AlogP	2.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.9
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Lipaphis erysimi (mustard aphids) assessed as increase in mortality at 50 to 200 mg/L after 24 to 48 hr	Lipaphis erysimi	None
Insecticidal activity against Lipaphis erysimi (mustard aphids) assessed as mortality at 200 mg/L after 48 hr	Lipaphis erysimi	49.62 %
Insecticidal activity against fourth-instar larval stage of Culex quinquefasciatus assessed as increase in mortality at 50 to 100 mg/L after 24 hr	Culex quinquefasciatus	None
Cytotoxicity against Spodoptera frugiperda (fall armyworm) Sf9 cells assessed as growth inhibition at 200 mg/L after 24 hr by MTT assay	Spodoptera frugiperda	40.31 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 10 ug/ml	Echinochloa crus-galli	10.82 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 100 ug/ml	Echinochloa crus-galli	32.49 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as growth inhibition at 10 ug/ml	Brassica rapa subsp. oleifera	20.16 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as growth inhibition at 100 ug/ml	Brassica rapa subsp. oleifera	53.71 %

Cross References

Resources	Reference
ChEMBL	CHEMBL269538
FDA SRS	4FHH5G48T7
PDB	HRM
PubChem	5280953
SureChEMBL	SCHEMBL292955

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).