Natural Product: ENC002976

NPs Basic Information

Download MOL File
Name
(z)-1-(2-(2-Butyryl-3-hydroxyphenoxy)-6-hydroxyphenyl)-3-hydroxybut-2-en-1-one
Molecular Formula C20H20O6
IUPAC Name*
(Z)-4-[2-(2-butanoyl-3-hydroxyphenoxy)-6-hydroxyphenyl]-4-hydroxybut-3-en-2-one
SMILES
CCCC(=O)C1=C(C=CC=C1OC2=CC=CC(=C2/C(=C/C(=O)C)/O)O)O
InChI
InChI=1S/C20H20O6/c1-3-6-13(22)19-14(23)7-4-9-17(19)26-18-10-5-8-15(24)20(18)16(25)11-12(2)21/h4-5,7-11,23-25H,3,6H2,1-2H3/b16-11-
InChIKey
RKHPIJGASWPEAV-WJDWOHSUSA-N
Synonyms
(z)-1-(2-(2-butyryl-3-hydroxyphenoxy)-6-hydroxyphenyl)-3-hydroxybut-2-en-1-one
CAS NA
PubChem CID 73212814
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 356.4 ALogp: 3.9
HBD: 3 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 2
Heavy Atoms: 26 QED Weighted: 0.37

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.872 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0.018 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.037
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.038 Plasma Protein Binding (PPB): 96.96%
Volume Distribution (VD): 0.504 Fu: 2.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.962 CYP1A2-substrate: 0.521
CYP2C19-inhibitor: 0.933 CYP2C19-substrate: 0.079
CYP2C9-inhibitor: 0.913 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.827 CYP2D6-substrate: 0.664
CYP3A4-inhibitor: 0.65 CYP3A4-substrate: 0.185

ADMET: Excretion

Clearance (CL): 9.295 Half-life (T1/2): 0.509

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.936 AMES Toxicity: 0.429
Rat Oral Acute Toxicity: 0.702 Maximum Recommended Daily Dose: 0.086
Skin Sensitization: 0.886 Carcinogencity: 0.527
Eye Corrosion: 0.017 Eye Irritation: 0.958
Respiratory Toxicity: 0.78
*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.