Natural Product: ENC001400

NPs Basic Information

Download MOL File
Name
3-(4-Hydroxyphenyl)-N-benzylpropionamide
Molecular Formula C16H17NO2
IUPAC Name*
N-benzyl-3-(4-hydroxyphenyl)propanamide
SMILES
C1=CC=C(C=C1)CNC(=O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C16H17NO2/c18-15-9-6-13(7-10-15)8-11-16(19)17-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-12H2,(H,17,19)
InChIKey
OSPJHCUBEDDXIQ-UHFFFAOYSA-N
Synonyms
3-(4-Hydroxyphenyl)-N-benzylpropionamide; 74454-78-7; N-Benzyl-3-(4-hydroxyphenyl)propanamide; Hypoxypropanamide; SCHEMBL1894742; Benzenemethanamine, N-[[[4-hydroxyphenyl]ethyl]carbonyl]-; DTXSID20347348; ZINC404028; 3-(4-Hydroxyphenyl)-N-benzyl-propionamide; N-Benzyl-3-(4-hydroxyphenyl)propanamide #; N-benzyl-3-(4-hydroxy-phenyl)-propionamide; 3-(4-Hydroxyphenyl)-N-benzylpropionamide, 96%; 3-(4-HYDROXYPHENYL)N-BENZYLPROPIONAMIDE&
CAS 74454-78-7
PubChem CID 620434
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-2-unsubstituted
          • Direct Parent: 1-hydroxy-2-unsubstituted

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: 255.31 ALogp: 2.6
HBD: 2 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 49.3 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.86

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.6 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.01 Pgp-substrate: 0.045
Human Intestinal Absorption (HIA): 0.103 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.369 Plasma Protein Binding (PPB): 94.69%
Volume Distribution (VD): 0.773 Fu: 5.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.918 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.945 CYP2C19-substrate: 0.241
CYP2C9-inhibitor: 0.6 CYP2C9-substrate: 0.685
CYP2D6-inhibitor: 0.865 CYP2D6-substrate: 0.865
CYP3A4-inhibitor: 0.526 CYP3A4-substrate: 0.204

ADMET: Excretion

Clearance (CL): 13.553 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.386 Human Hepatotoxicity (H-HT): 0.19
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.714 Carcinogencity: 0.084
Eye Corrosion: 0.004 Eye Irritation: 0.1
Respiratory Toxicity: 0.026
*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
ENC000908 0.500 D00DZN 0.533
ENC000209 0.486 D0H6TP 0.523
ENC002149 0.476 D0Y7EM 0.464
ENC003593 0.464 D04XGT 0.416
ENC000004 0.458 D0J2KV 0.411
ENC005600 0.455 D0P2GK 0.406
ENC002602 0.455 D0A8XN 0.402
ENC000870 0.444 D06LHG 0.397
ENC000779 0.435 D0X5UN 0.388
ENC000801 0.435 D06ZPS 0.382
*Note: the compound similarity was calculated by RDKIT.