NPs Basic Information
|
Name |
Butyl beta-glucose
|
| Molecular Formula | C10H20O6 | |
| IUPAC Name* |
(2R,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
|
|
| SMILES |
CCCC[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
|
|
| InChI |
InChI=1S/C10H20O6/c1-2-3-4-10(15)9(14)8(13)7(12)6(5-11)16-10/h6-9,11-15H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1
|
|
| InChIKey |
ZAQMJZVCEWHJNN-HOTMZDKISA-N
|
|
| Synonyms |
butyl beta-glucose
|
|
| CAS | NA | |
| PubChem CID | 129850975 | |
| 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: | 236.26 | ALogp: | -1.0 |
| HBD: | 5 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.424 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.177 | MDCK Permeability: | 0.00032066 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.902 | 20% Bioavailability (F20%): | 0.29 |
| 30% Bioavailability (F30%): | 0.508 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.3 | Plasma Protein Binding (PPB): | 26.67% |
| Volume Distribution (VD): | 0.534 | Fu: | 58.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.621 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.198 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 4.649 | Half-life (T1/2): | 0.753 |
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ADMET: Toxicity
| hERG Blockers: | 0.091 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.001 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.384 |
| Respiratory Toxicity: | 0.016 |
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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 |  |
0.491 | D0HR8Z |  |
0.414 | ||
| ENC003068 |  |
0.411 | D0H3KI |  |
0.404 | ||
| ENC001062 |  |
0.411 | D0T5BC |  |
0.387 | ||
| ENC000661 |  |
0.404 | D0H2RI |  |
0.377 | ||
| ENC004772 |  |
0.381 | D07NSU |  |
0.377 | ||
| ENC004449 |  |
0.361 | D05ZYM |  |
0.350 | ||
| ENC004787 |  |
0.350 | D0Z4EI |  |
0.340 | ||
| ENC004773 |  |
0.342 | D04ZTY |  |
0.328 | ||
| ENC004325 |  |
0.329 | D0D0ZD |  |
0.317 | ||
| ENC004291 |  |
0.324 | D0I8RR |  |
0.309 | ||