Natural Product: ENC000303

NPs Basic Information

Download MOL File
Name
Methyl anthranilate
Molecular Formula C8H9NO2
IUPAC Name*
methyl 2-aminobenzoate
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
Synonyms
METHYL ANTHRANILATE; Methyl 2-aminobenzoate; 134-20-3; 2-Aminobenzoic acid methyl ester; Methyl o-aminobenzoate; Methylanthranilate; Anthranilic acid methyl ester; o-Carbomethoxyaniline; 2-Carbomethoxyaniline; 2-(Methoxycarbonyl)aniline; Benzoic acid, 2-amino-, methyl ester; Anthranilic acid, methyl ester; O-methyl anthranilate; FEMA No. 2682; o-Aminobenzoic acid methyl ester; methyl antranilate; Benzoic acid, amino-, methyl ester; NSC 3109; Methylester kyseliny anthranilove; o-Amino methyl benzoate; MFCD00007710; 2-Aminobenzoic acid-methyl ester; CHEBI:73244; o-Aminobenzoic acid, methyl ester; 2-amino-benzoic acid methyl ester; 981I0C1E5W; Methyl ester of o-Aminobenzoic acid; NSC-3109; Methyl 2-Aminobenzoate (Methyl Anthranilate); DSSTox_CID_5567; DSSTox_RID_77832; DSSTox_GSID_25567; Amino methyl benzoate, o-; CAS-134-20-3; Methyl anthranilate (natural); METHYL-2-AMINOBENZOATE; CCRIS 1349; HSDB 1008; EINECS 205-132-4; Epa Pesticide Chemical Code 128725; BRN 0606965; Methylester kyseliny anthranilove [Czech]; UNII-981I0C1E5W; AI3-01022; FEMA 2682; Carbomethoxyaniline; 2-Aminobenzoic acid, methyl ester; methyl aminobenzoate; Anthranilic acid methyl; o-methoxycarbonylaniline; methyl 2-amino-benzoate; WLN: ZR BVO1; Acetaminophen 100% Powder; SCHEMBL57713; Methyl 2-aminobenzoate, 99%; CHEMBL1493986; DTXSID6025567; METHYL ANTHRANILATE [MI]; METHYL ANTHRANILATE [FCC]; NSC3109; 2-amino benzoic acid methyl ester; Natural Mandarin Pettigrain F.D.; NATURAL METHYL ANTHRANILATE; METHYL ANTHRANILATE [FHFI]; METHYL ANTHRANILATE [HSDB]; METHYL ANTHRANILATE [INCI]; ZINC157525; METHYL ANTHRANILATE [VANDF]; METHYL ANTHRANILATE [MART.]; STR00871; Tox21_201657; Tox21_300347; METHYL ANTHRANILATE [WHO-DD]; methyl ester of o-amino benzoic acid; STK045541; AKOS000119222; AM10669; CS-W019645; Methyl anthranilate, >=98%, FCC, FG; NCGC00091409-01; NCGC00091409-02; NCGC00091409-03; NCGC00254347-01; NCGC00259206-01; AC-11600; BENZOIC ACID METHYL ESTER,2-AMINO; HY-77342; Methyl-2-aminobenzoate Methyl anthranilate; 5-NITRO-PYRIDINE-2-SULFONYLCHLORIDE; DB-042220; Methyl anthranilate, natural, >=99%, FG; A0500; FT-0622414; C20634; D77860; Methyl 2-aminobenzoate, ReagentPlus(R), >=99%; Methyl anthranilate, natural (US), >=99%, FG; Q420894; W-108288; F2141-0131; Methyl 2-aminobenzoate, Vetec(TM) reagent grade, 98%
CAS 134-20-3
PubChem CID 8635
ChEMBL ID CHEMBL1493986
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 151.16 ALogp: 1.9
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 52.3 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.488

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.481 MDCK Permeability: 0.00005090
Pgp-inhibitor: 0 Pgp-substrate: 0.947
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.988 Plasma Protein Binding (PPB): 57.58%
Volume Distribution (VD): 1.02 Fu: 44.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.948 CYP1A2-substrate: 0.749
CYP2C19-inhibitor: 0.675 CYP2C19-substrate: 0.683
CYP2C9-inhibitor: 0.253 CYP2C9-substrate: 0.566
CYP2D6-inhibitor: 0.064 CYP2D6-substrate: 0.745
CYP3A4-inhibitor: 0.135 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 8.392 Half-life (T1/2): 0.704

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.074
Drug-inuced Liver Injury (DILI): 0.32 AMES Toxicity: 0.063
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.42 Carcinogencity: 0.096
Eye Corrosion: 0.079 Eye Irritation: 0.991
Respiratory Toxicity: 0.844
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.