Molecule

2-Aminobenzoic acid; Me ester

AlkaPlorer ID: AK007675

Synonym: Methyl 2-aminobenzoate, Methyl anthranilate, FEMA 2682

IUPAC Name: methyl 2-aminobenzoate

Structure

SMILES: COC(=O)C1=CC=CC=C1N

InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

InChIKey: VAMXMNNIEUEQDV-UHFFFAOYSA-N

Reference

Flower color–flower scent associations in polymorphic Hesperis matronalis (Brassicaceae)

PubChem CID: 8635

CAS: 134-20-3

LOTUS: LTS0069354

SuperNatural Ⅲ: SN0385104

NPASS: NPC226794

COCONUT: CNP0163520

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Camellia saluenensis	Camellia	Theaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lonicera fulvotomentosa	Lonicera	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Syzygium aromaticum	Syzygium	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lonicera hypoglauca	Lonicera	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunella vulgaris	Prunella	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lonicera macranthoides	Lonicera	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lonicera confusa	Lonicera	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Murraya paniculata	Murraya	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 151.16499999999996

TPSA？: 52.32

MolLogP？: 1.0554

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Aspergillus niger	Aspergillus niger	Activity	nan	None	10.1007/s00044-010-9537-5
Aspergillus niger	Aspergillus niger	-logMIC	1.08	None	10.1007/s00044-010-9537-5
Bacillus subtilis	Bacillus subtilis	Activity	nan	None	10.1007/s00044-010-9537-5
Bacillus subtilis	Bacillus subtilis	-logMIC	1.99	None	10.1007/s00044-010-9537-5
Candida albicans	Candida albicans	Activity	nan	None	10.1007/s00044-010-9537-5
Candida albicans	Candida albicans	-logMIC	1.08	None	10.1007/s00044-010-9537-5
Columba livia	Columba livia	Activity	nan	None	10.1002/ps.3288
Columba livia	Columba livia	Inhibition	nan	%	10.1002/ps.3288
Escherichia coli	Escherichia coli	Activity	nan	None	10.1007/s00044-010-9537-5
Escherichia coli	Escherichia coli	-logMIC	1.69	None	10.1007/s00044-010-9537-5
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	28183.8	nM	None
Homo sapiens	Cystic fibrosis transmembrane conductance regulator	EC50	30000.0	nM	10.1021/acs.jmedchem.1c00343
Homo sapiens	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Potency	31622.8	nM	None
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	34376.2	nM	None
Rattus norvegicus	Rattus norvegicus	pLD50	7.98	None	10.1007/s00044-009-9162-3
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1007/s00044-010-9537-5
Staphylococcus aureus	Staphylococcus aureus	-logMIC	1.08	None	10.1007/s00044-010-9537-5
Thrips obscuratus	Thrips obscuratus	Ratio	22.1	None	10.1021/jf070389a
Thrips obscuratus	Thrips obscuratus	Ratio	28.3	None	10.1021/jf070389a
Thrips tabaci	Thrips tabaci	Ratio	3.5	None	10.1021/jf070389a
Zea mays	Zea mays	Activity	nan	None	10.1002/ps.3288

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT010978	CO.Nc1ccccc1C(=O)[CoA]>>COC(=O)c1ccccc1N	RXN-14835
AKRT011156	COC(=O)c1ccccc1N>>CO	enzymemap_51255
AKRT011157	COC(=O)c1ccccc1N>>Nc1ccccc1C(=O)O	enzymemap_51255
AKRT011158	COC(=O)c1ccccc1N>>Nc1ccccc1C(=O)[CoA]	RXN-14835
AKRT012659	C[33S].Nc1ccccc1C(=O)O>>COC(=O)c1ccccc1N	None
AKRT014566	C[SAH].COC(=O)c1ccccc1N>>CNc1ccccc1C(=O)OC	enzymemap_25772
AKRT014704	C[SAH].Nc1ccccc1C(=O)O>>COC(=O)c1ccccc1N	RXN-14453
AKRT020770	Nc1ccccc1C(=O)[CoA].CO>>COC(=O)c1ccccc1N	enzymemap_30000