NPs Basic Information

Name
(S,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-ZMTNFTCUSA-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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
D0N3NO 0.212
D02DGU 0.207
D0G3PI 0.207
D00DKK 0.207
D0FG6M 0.202
D0V0IX 0.196
D09MPU 0.188
D05HXX 0.188
D0S8LV 0.187
D0I0EG 0.186
*Note: the compound similarity was calculated by RDKIT.