Natural Product: ENC006057

NPs Basic Information

Download MOL File
Name
(R,2E,4E)-6-((2S,5R)-5-ethyltetrahydrofuran-2-yl)-6-hydroxy-4-methylhexa-2,4-dienoic acid
Molecular Formula C13H20O4
IUPAC Name*
6-(5-ethyloxolan-2-yl)-6-hydroxy-4-methylhexa-2,4-dienoicacid
SMILES
CCC1CCC(C(O)C=C(C)C=CC(=O)O)O1
InChI
InChI=1S/C13H20O4/c1-3-10-5-6-12(17-10)11(14)8-9(2)4-7-13(15)16/h4,7-8,10-12,14H,3,5-6H2,1-2H3,(H,15,16)/b7-4+,9-8+/t10-,11-,12+/m1/s1
InChIKey
YFXWKMSVPOOXOT-KLQIFJBCSA-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: Hydroxy acids and derivat
        • Subclass: Medium-chain hydroxy acid
          • Direct Parent: Medium-chain hydroxy acid

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: 240.3 ALogp: 1.9
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.973 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.028 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.157 Plasma Protein Binding (PPB): 79.13%
Volume Distribution (VD): 0.264 Fu: 12.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.194
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.586
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.348
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.119

ADMET: Excretion

Clearance (CL): 5.843 Half-life (T1/2): 0.9

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.199
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.506
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.8
Skin Sensitization: 0.689 Carcinogencity: 0.798
Eye Corrosion: 0.579 Eye Irritation: 0.379
Respiratory Toxicity: 0.396
*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.