Natural Product: ENC005523

NPs Basic Information

Download MOL File
Name
3,4-Dihydropiplartine
Molecular Formula C17H21NO5
IUPAC Name*
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILES
COc1cc(C=CC(=O)N2CCCCC2=O)cc(OC)c1OC
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/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+
InChIKey
HPXUNEGPCPQBQY-BQYQJAHWSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cinnamic acids and deriva

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 319.36 ALogp: 2.3
HBD: 0 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 65.1 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.781

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.688 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0.954 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.263
30% Bioavailability (F30%): 0.307

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 90.11%
Volume Distribution (VD): 0.419 Fu: 10.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.862 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.421 CYP2C19-substrate: 0.887
CYP2C9-inhibitor: 0.336 CYP2C9-substrate: 0.764
CYP2D6-inhibitor: 0.124 CYP2D6-substrate: 0.617
CYP3A4-inhibitor: 0.286 CYP3A4-substrate: 0.607

ADMET: Excretion

Clearance (CL): 8.68 Half-life (T1/2): 0.814

ADMET: Toxicity

hERG Blockers: 0.085 Human Hepatotoxicity (H-HT): 0.423
Drug-inuced Liver Injury (DILI): 0.089 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.058 Maximum Recommended Daily Dose: 0.06
Skin Sensitization: 0.947 Carcinogencity: 0.275
Eye Corrosion: 0.005 Eye Irritation: 0.051
Respiratory Toxicity: 0.098
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.