Natural Product: ENC001030

NPs Basic Information

Download MOL File
Name
2-Amino-3-methoxybenzoic acid
Molecular Formula C8H9NO3
IUPAC Name*
2-amino-3-methoxybenzoic acid
SMILES
COC1=CC=CC(=C1N)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
SXOPCLUOUFQBJV-UHFFFAOYSA-N
Synonyms
2-Amino-3-methoxybenzoic acid; 3177-80-8; 3-Methoxyanthranilic acid; Benzoic acid, 2-amino-3-methoxy-; m-Anisic acid, 2-amino-; 3-Methoxyanthranilate; 2-AMINO-3-METHOXYBENZOICACID; 3-Methoxy-2-aminobenzoic acid; 2-amino-3-methoxy-benzoic acid; 2-Amino-3-(methyloxy)benzoic acid; MFCD00075178; HU74W6CCX9; 2-amino-3-methoxy benzoic acid; 2-azanyl-3-methoxy-benzoic acid; NSC-81443; 2-Amino-m-anisic Acid; 3-methoxy-anthranilic acid; bmse000692; UNII-HU74W6CCX9; 4-ETHYL PROPIOPHENONE; SCHEMBL148830; o-Anisidine-6-carboxylic Acid; CHEBI:27440; DTXSID60292303; ZINC389612; ACT00288; BCP06185; CS-B0779; NSC81443; CCG-40456; NSC 81443; 2-Amino-3-methoxybenzoic acid, 98%; AKOS005133185; PS-5537; SB11450; WT82260; AC-28712; SY011381; DB-013150; A1378; AM20040159; FT-0634715; EN300-86180; A19579; C05831; 177A808; A1-00266; W-202311; 9BB46DAB-577F-4758-8D02-E7EDF6B52FBF; Q27103130
CAS 3177-80-8
PubChem CID 255720
ChEMBL ID NA
*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: M-methoxybenzoic acids an

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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

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 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

NPs Physi-Chem Properties

Molecular Weight: 167.16 ALogp: 1.6
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 72.6 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.914 MDCK Permeability: 0.00027553
Pgp-inhibitor: 0.001 Pgp-substrate: 0.903
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.763 Plasma Protein Binding (PPB): 48.73%
Volume Distribution (VD): 0.332 Fu: 59.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.501
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.156 CYP2C9-substrate: 0.212
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.158
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.098

ADMET: Excretion

Clearance (CL): 6.926 Half-life (T1/2): 0.837

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.217
Drug-inuced Liver Injury (DILI): 0.942 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.119 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.33 Carcinogencity: 0.057
Eye Corrosion: 0.027 Eye Irritation: 0.987
Respiratory Toxicity: 0.479
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002213 0.457 D0GY5Z 0.457
ENC000073 0.457 D0C4YC 0.419
ENC000296 0.455 D01WJL 0.419
ENC001055 0.422 D0N3UL 0.408
ENC001056 0.422 D07HBX 0.405
ENC002881 0.420 D0E9CD 0.348
ENC000103 0.419 D0FN7J 0.339
ENC002235 0.417 D0Y0JH 0.328
ENC003116 0.417 D09SOA 0.323
ENC001774 0.415 D05FTJ 0.323
*Note: the compound similarity was calculated by RDKIT.