Natural Product: ENC001062

NPs Basic Information

Download MOL File
Name
Ethyl glucoside
Molecular Formula C8H16O6
IUPAC Name*
2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CCOC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3
InChIKey
WYUFTYLVLQZQNH-UHFFFAOYSA-N
Synonyms
Ethyl glucoside; alpha-Ethyl glucoside; Glucopyranoside, ethyl; 3198-49-0; 2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol; Ethyl D-glucopyranoside; Sucraph AG 6202; Ethyl alpha-D-galactoside;Ethyl alpha-D-galactopyranoside; 30285-48-4; octyl-d-glucoside; SCHEMBL13102153; NSC229294; AKOS032948338; NSC-229294; FT-0771704
CAS 30285-48-4
PubChem CID 428040
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: O-glycosyl compounds

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: 208.21 ALogp: -1.8
HBD: 4 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 99.4 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.447

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.229 MDCK Permeability: 0.00105702
Pgp-inhibitor: 0 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.862 20% Bioavailability (F20%): 0.044
30% Bioavailability (F30%): 0.107

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.45 Plasma Protein Binding (PPB): 12.85%
Volume Distribution (VD): 0.455 Fu: 76.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.495
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.136
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 1.712 Half-life (T1/2): 0.581

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.098 AMES Toxicity: 0.423
Rat Oral Acute Toxicity: 0.174 Maximum Recommended Daily Dose: 0.003
Skin Sensitization: 0.041 Carcinogencity: 0.026
Eye Corrosion: 0.003 Eye Irritation: 0.035
Respiratory Toxicity: 0.023
*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
ENC003068 1.000 D0H3KI 0.581
ENC000851 0.739 D0H2RI 0.511
ENC000661 0.581 D07NSU 0.511
ENC005608 0.525 D06BQU 0.484
ENC002431 0.491 D05ZYM 0.462
ENC004291 0.476 D0Z4EI 0.435
ENC003177 0.441 D0T5BC 0.435
ENC001625 0.435 D0I8RR 0.400
ENC003055 0.434 D01TNW 0.353
ENC003363 0.411 D0S0NK 0.337
*Note: the compound similarity was calculated by RDKIT.