Molecule

Harman-3-carboxylic acid

AlkaPlorer ID: AK011126

Synonym: '', 'MLS000574991', 'Harman-3-carboxylic acid', 'MLSMR', 'SMR000054936', 'MLS001203376'

IUPAC Name: 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

Structure

SMILES: CC1=NC(C(=O)O)=CC2=C1NC1=CC=CC=C12

InChI: InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)

InChIKey: MFEZJNMQTQMDRQ-UHFFFAOYSA-N

Reference

Indole Glucoalkaloids from <i>Chimarrhis turbinata</i> and Their Evaluation as Antioxidant Agents and Acetylcholinesterase Inhibitors

PubChem CID: 5406157

CAS: 22329-38-0

LOTUS: LTS0047153

COCONUT: CNP0393277

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Chimarrhis turbinata	Chimarrhis	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 226.235

TPSA？: 65.97999999999999

MolLogP？: 2.7227200000000007

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Alternaria solani	Alternaria solani	Activity	33.3	%	10.1016/j.ejmech.2021.114057
Bipolaris maydis	Bipolaris maydis	Activity	21.1	%	10.1016/j.ejmech.2021.114057
Culex quinquefasciatus	Culex quinquefasciatus	Activity	nan	None	10.3390/molecules15117775
Culex quinquefasciatus	Culex quinquefasciatus	mortality	34.85	%	10.3390/molecules15117775
Homo sapiens	Bromodomain adjacent to zinc finger domain protein 2B	Potency	50118.7	nM	None
Homo sapiens	Chromobox protein homolog 1	Potency	89125.1	nM	None
Homo sapiens	Geminin	Potency	115.8	nM	None
Homo sapiens	Geminin	Potency	3264.3	nM	None
Homo sapiens	GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1	Potency	8199.5	nM	None
Homo sapiens	Importin subunit beta-1/Snurportin-1	Potency	31622.8	nM	None
Homo sapiens	Lysine-specific demethylase 4A	Potency	79432.8	nM	None
Homo sapiens	MCF7	IC50	19240.0	nM	10.1016/j.bmcl.2021.127952
Homo sapiens	MDA-MB-231	IC50	22640.0	nM	10.1016/j.bmcl.2021.127952
Homo sapiens	Protein-tyrosine phosphatase 1B	Inhibition	18.2	%	10.1016/j.bmcl.2015.03.014
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	20596.2	nM	None
Lipaphis erysimi	Lipaphis erysimi	Activity	nan	None	10.3390/molecules15117775
Rattus norvegicus	H9c2	Activity	61.6	%	10.1021/acs.jmedchem.1c00384
Rattus norvegicus	H9c2	Activity	61.7	%	10.1021/acs.jmedchem.1c00384
Rattus norvegicus	H9c2	Activity	64.2	%	10.1021/acs.jmedchem.1c00384
Rattus norvegicus	H9c2	Activity	65.9	%	10.1021/acs.jmedchem.1c00384
Rattus norvegicus	H9c2	Activity	nan	None	10.1021/acs.jmedchem.1c00384
Rattus norvegicus	Thioredoxin reductase 1, cytoplasmic	Potency	56234.1	nM	None
Rattus norvegicus	Thioredoxin reductase 1, cytoplasmic	Potency	79432.8	nM	None
None	Radical scavenging activity	IC50	45500.0	nM	10.1021/np049863m
None	Unchecked	Potency	794.3	nM	None