NPs Basic Information
|
Name |
2-phenylethyl α-glucoside
|
| Molecular Formula | C14H20O6 | |
| IUPAC Name* |
2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol
|
|
| SMILES |
OCC1OC(OCCc2ccccc2)C(O)C(O)C1O
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|
| InChI |
InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14+/m1/s1
|
|
| InChIKey |
MLRIJUWUQTVDQE-RGDJUOJXSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 284.31 | ALogp: | -1.0 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.584 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.217 | MDCK Permeability: | 0.00067997 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.939 | 20% Bioavailability (F20%): | 0.427 |
| 30% Bioavailability (F30%): | 0.766 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.505 | Plasma Protein Binding (PPB): | 27.49% |
| Volume Distribution (VD): | 0.69 | Fu: | 58.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.068 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.12 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.126 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 1.618 | Half-life (T1/2): | 0.498 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.264 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.084 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.017 |
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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 | ||
| ENC000851 |  |
0.547 | D06BQU |  |
0.586 | ||
| ENC001062 |  |
0.525 | D0H3KI |  |
0.403 | ||
| ENC003068 |  |
0.525 | D01TNW |  |
0.381 | ||
| ENC005528 |  |
0.413 | D0H2RI |  |
0.359 | ||
| ENC004773 |  |
0.412 | D07NSU |  |
0.359 | ||
| ENC000661 |  |
0.403 | D0T5BC |  |
0.356 | ||
| ENC001567 |  |
0.391 | D05OIS |  |
0.339 | ||
| ENC000128 |  |
0.390 | D06ALD |  |
0.333 | ||
| ENC004291 |  |
0.383 | D0P9AC |  |
0.328 | ||
| ENC001625 |  |
0.372 | D05ZYM |  |
0.319 | ||