NPs Basic Information
|
Name |
Ethyl alpha-d-glucopyranoside
|
| Molecular Formula | C8H16O6 | |
| IUPAC Name* |
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
|
| SMILES |
CCO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](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/t4-,5+,6-,7-,8-/m0/s1
|
|
| InChIKey |
WYUFTYLVLQZQNH-BJNUKLAGSA-N
|
|
| Synonyms |
Ethyl hexopyranoside #; Ethyl .alpha.-d-glucopyranoside
|
|
| CAS | NA | |
| PubChem CID | 91694274 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.251 | MDCK Permeability: | 0.00061959 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.31 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.74 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.258 | Plasma Protein Binding (PPB): | 14.62% |
| Volume Distribution (VD): | 0.377 | Fu: | 74.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.334 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.446 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.103 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.03 |
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ADMET: Excretion
| Clearance (CL): | 1.661 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.099 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.234 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.421 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.031 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.026 |
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*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 | ||
| ENC001062 |  |
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 | ||