Natural Product: ENC005814

NPs Basic Information

Download MOL File
Name
1′-(4-hydroxyphenethoxy)-1″-oxopropan-2″-(R)-yl-2′-(S)-hydroxypropanoate
Molecular Formula C14H18O6
IUPAC Name*
[1-[2-(4-hydroxyphenyl)ethoxy]-1-oxopropan-2-yl]2-hydroxypropanoate
SMILES
CC(O)C(=O)OC(C)C(=O)OCCc1ccc(O)cc1
InChI
InChI=1S/C14H18O6/c1-9(15)13(17)20-10(2)14(18)19-8-7-11-3-5-12(16)6-4-11/h3-6,9-10,15-16H,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKey
QQZBDXHGXQUEBG-ZJUUUORDSA-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: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Depsipeptides

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: 282.29 ALogp: 0.8
HBD: 2 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.762

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.477 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0 Pgp-substrate: 0.157
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.077 Plasma Protein Binding (PPB): 39.07%
Volume Distribution (VD): 0.895 Fu: 68.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.058 CYP1A2-substrate: 0.252
CYP2C19-inhibitor: 0.279 CYP2C19-substrate: 0.267
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.714
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.612
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.232

ADMET: Excretion

Clearance (CL): 5.006 Half-life (T1/2): 0.921

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.279
Drug-inuced Liver Injury (DILI): 0.608 AMES Toxicity: 0.059
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.051
Skin Sensitization: 0.77 Carcinogencity: 0.072
Eye Corrosion: 0.034 Eye Irritation: 0.762
Respiratory Toxicity: 0.067
*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.