Natural Product: ENC001056

NPs Basic Information

Download MOL File
Name
4-Hydroxy-3-methoxybenzamide
Molecular Formula C8H9NO3
IUPAC Name*
4-hydroxy-3-methoxybenzamide
SMILES
COC1=C(C=CC(=C1)C(=O)N)O
InChI
InChI=1S/C8H9NO3/c1-12-7-4-5(8(9)11)2-3-6(7)10/h2-4,10H,1H3,(H2,9,11)
InChIKey
TZZAKSLHHIJRLL-UHFFFAOYSA-N
Synonyms
4-Hydroxy-3-methoxybenzamide; Vanillamide; 19072-58-3; Benzamide, 4-hydroxy-3-methoxy-; vanillylamide; ZI2G6PD23C; 4-hydroxy-3-methoxy-benzamide; NSC-604563; UNII-ZI2G6PD23C; NSC604563; NSC 604563; 3-Methoxy-4-hydroxybenzamide; SCHEMBL340398; 4-Hydroxy-3-methoxybenzamide #; DTXSID90172568; MB25472; Benzoic acid amide, 4-hydroxy-3-methoxy-; Q27295557
CAS 19072-58-3
PubChem CID 354088
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 0.8
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 72.6 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.687

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.675 MDCK Permeability: 0.00001010
Pgp-inhibitor: 0.001 Pgp-substrate: 0.979
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.848

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 66.96%
Volume Distribution (VD): 1.096 Fu: 43.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.358 CYP1A2-substrate: 0.862
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.036 CYP2C9-substrate: 0.676
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.435
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.193

ADMET: Excretion

Clearance (CL): 11.809 Half-life (T1/2): 0.721

ADMET: Toxicity

hERG Blockers: 0.066 Human Hepatotoxicity (H-HT): 0.053
Drug-inuced Liver Injury (DILI): 0.437 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.092 Carcinogencity: 0.46
Eye Corrosion: 0.01 Eye Irritation: 0.926
Respiratory Toxicity: 0.031
*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
ENC001055 0.778 D0E9CD 0.442
ENC000296 0.730 D0C4YC 0.386
ENC000777 0.675 D0U0OT 0.385
ENC000712 0.634 D01WJL 0.356
ENC000172 0.553 D0U5CE 0.348
ENC000068 0.550 D0S2BT 0.348
ENC000325 0.532 D03LGG 0.348
ENC001101 0.522 D0BA6T 0.340
ENC000027 0.512 D02XJY 0.328
ENC000095 0.477 D08HVR 0.327
*Note: the compound similarity was calculated by RDKIT.