Natural Product: ENC005650

NPs Basic Information

Download MOL File
Name
Fusaritricine A
Molecular Formula C12H14N2O3
IUPAC Name*
methyl3-[1-methyl-5-(3-oxobut-1-enyl)pyrazol-4-yl]prop-2-enoate
SMILES
COC(=O)C=Cc1cnn(C)c1C=CC(C)=O
InChI
InChI=1S/C12H14N2O3/c1-9(15)4-6-11-10(8-13-14(11)2)5-7-12(16)17-3/h4-8H,1-3H3/b6-4+,7-5+
InChIKey
NIQSXYDWCXRBGM-YDFGWWAZSA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 234.25 ALogp: 1.2
HBD: 0 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 61.2 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.587

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.577 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0.914 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.217 20% Bioavailability (F20%): 0.928
30% Bioavailability (F30%): 0.947

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 79.83%
Volume Distribution (VD): 0.91 Fu: 10.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.623 CYP1A2-substrate: 0.541
CYP2C19-inhibitor: 0.218 CYP2C19-substrate: 0.856
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.4
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.798
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.508

ADMET: Excretion

Clearance (CL): 8.685 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.766
Drug-inuced Liver Injury (DILI): 0.141 AMES Toxicity: 0.567
Rat Oral Acute Toxicity: 0.946 Maximum Recommended Daily Dose: 0.735
Skin Sensitization: 0.595 Carcinogencity: 0.811
Eye Corrosion: 0.005 Eye Irritation: 0.077
Respiratory Toxicity: 0.8
*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.