Natural Product: ENC001396

NPs Basic Information

Download MOL File
Name
1-[3-(3,4,5-Trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one
Molecular Formula C17H21NO5
IUPAC Name*
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one
SMILES
COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O
InChI
InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3
InChIKey
WAGZSQGCUXDBOA-UHFFFAOYSA-N
Synonyms
Dihydropiplartine; 8,9-DIHYDROPIPLARTINE; 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one; 1-(3-(3,4,5-Trimethoxyphenyl)propanoyl)-5,6-dihydropyridin-2(1H)-one; 137760-69-1; CHEMBL2260448; SCHEMBL15422095; ACon1_001503; BRD1177; CHEBI:182635; BRD-1177; NCGC00180438-01; BRD-K26531177-001-01-4; 1-[3-(3,4,5-Trimethoxyphenyl)propanoyl]-5,6-dihydro-2(1H)-pyridinone #; Propan-1-one, 3-(3,4,5-trimethoxyphenyl)-1-(2,3-dihydropyridin-5(1H)-one-1-yl)-
CAS NA
PubChem CID 613753
ChEMBL ID CHEMBL2260448
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: Anisoles
          • Direct Parent: Anisoles

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: 319.4 ALogp: 1.9
HBD: 0 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 65.1 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.806

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.573 MDCK Permeability: 0.00002270
Pgp-inhibitor: 0.077 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.18

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 63.55%
Volume Distribution (VD): 0.444 Fu: 25.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.326 CYP1A2-substrate: 0.858
CYP2C19-inhibitor: 0.486 CYP2C19-substrate: 0.849
CYP2C9-inhibitor: 0.34 CYP2C9-substrate: 0.774
CYP2D6-inhibitor: 0.06 CYP2D6-substrate: 0.457
CYP3A4-inhibitor: 0.565 CYP3A4-substrate: 0.503

ADMET: Excretion

Clearance (CL): 9.025 Half-life (T1/2): 0.823

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.251
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.253
Skin Sensitization: 0.86 Carcinogencity: 0.125
Eye Corrosion: 0.003 Eye Irritation: 0.028
Respiratory Toxicity: 0.012
*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
ENC001423 0.662 D0AO5H 0.402
ENC000340 0.458 D0A8FB 0.365
ENC005523 0.455 D09DHY 0.346
ENC001376 0.381 D02LZB 0.324
ENC005314 0.352 D0D4HN 0.319
ENC005277 0.344 D01FFA 0.314
ENC001403 0.342 D0Y7TS 0.311
ENC000523 0.330 D0S0AF 0.308
ENC005931 0.320 D06GCK 0.304
ENC004456 0.319 D0Q4YI 0.297
*Note: the compound similarity was calculated by RDKIT.