Natural Product: ENC000390

NPs Basic Information

Download MOL File
Name
2-Hydroxy-6-methylbenzoic acid
Molecular Formula C8H8O3
IUPAC Name*
2-hydroxy-6-methylbenzoic acid
SMILES
CC1=C(C(=CC=C1)O)C(=O)O
InChI
InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
HCJMNOSIAGSZBM-UHFFFAOYSA-N
Synonyms
2-HYDROXY-6-METHYLBENZOIC ACID; 567-61-3; 6-Methylsalicylic acid; 2,6-Cresotic acid; 6-Hydroxy-o-toluic acid; Benzoic acid, 2-hydroxy-6-methyl-; 6-MSA; 6-MS; CHEBI:17637; L5352FE23Y; 6-Methyl-2-hydroxybenzenecarboxylate; MFCD01194284; NSC-403256; Methylsalicylic acid; NSC 403256; BRN 2208693; 2-Hydroxy-6-methylbenzoicacid; UNII-L5352FE23Y; Methylsalicylic acid, 6-; 4-10-00-00594 (Beilstein Handbook Reference); SCHEMBL147955; CHEMBL510026; DTXSID20205257; 2-Hydroxy-6-methylbenzoic acid #; ZINC901434; ACT12250; BCP05389; AM1081; GEO-04151; LMPK13010002; NSC403256; AKOS004907081; AC-5291; CS-W002751; FS-2603; MB01720; SY030546; DB-006156; A8114; FT-0600234; C02657; EN300-105059; 567H613; J-509658; J-512620; Q6172528
CAS 567-61-3
PubChem CID 11279
ChEMBL ID CHEMBL510026
*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: Salicylic acids

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: 152.15 ALogp: 1.9
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.646

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.174 MDCK Permeability: 0.00001020
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.197

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.235 Plasma Protein Binding (PPB): 80.47%
Volume Distribution (VD): 0.345 Fu: 16.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.114 CYP1A2-substrate: 0.239
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.105 CYP2C9-substrate: 0.159
CYP2D6-inhibitor: 0.04 CYP2D6-substrate: 0.139
CYP3A4-inhibitor: 0.04 CYP3A4-substrate: 0.093

ADMET: Excretion

Clearance (CL): 3.92 Half-life (T1/2): 0.886

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.521
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.501 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.375 Carcinogencity: 0.099
Eye Corrosion: 0.045 Eye Irritation: 0.99
Respiratory Toxicity: 0.692
*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
ENC000690 0.568 D07HBX 0.474
ENC000674 0.500 D0C4YC 0.415
ENC001513 0.488 D01WJL 0.415
ENC000404 0.472 D01PJR 0.347
ENC002350 0.467 D0F5ZM 0.340
ENC000028 0.457 D05FTJ 0.339
ENC002237 0.457 D0BA6T 0.333
ENC006051 0.441 D0V9EN 0.333
ENC004796 0.438 D08HVR 0.320
ENC000296 0.419 D0P7JZ 0.315
*Note: the compound similarity was calculated by RDKIT.