NPs Basic Information
|
Name |
Benquinol
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate
|
|
| SMILES |
CCOC(=O)/C=C/C=C/CC/C=C/CCCC(C)O
|
|
| InChI |
InChI=1S/C16H26O3/c1-3-19-16(18)14-12-10-8-6-4-5-7-9-11-13-15(2)17/h5,7-8,10,12,14-15,17H,3-4,6,9,11,13H2,1-2H3/b7-5+,10-8+,14-12+
|
|
| InChIKey |
PMBNLWKDWJQVFR-XTCIHRNASA-N
|
|
| Synonyms |
Benquinol
|
|
| CAS | NA | |
| PubChem CID | 56840153 | |
| 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: | 266.38 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.211 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.583 | MDCK Permeability: | 0.00002980 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.205 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 96.91% |
| Volume Distribution (VD): | 1.089 | Fu: | 3.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.835 | CYP1A2-substrate: | 0.524 |
| CYP2C19-inhibitor: | 0.455 | CYP2C19-substrate: | 0.605 |
| CYP2C9-inhibitor: | 0.342 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.158 | CYP2D6-substrate: | 0.655 |
| CYP3A4-inhibitor: | 0.185 | CYP3A4-substrate: | 0.201 |
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ADMET: Excretion
| Clearance (CL): | 4.194 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.218 | Human Hepatotoxicity (H-HT): | 0.318 |
| Drug-inuced Liver Injury (DILI): | 0.009 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.087 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.589 |
| Eye Corrosion: | 0.079 | Eye Irritation: | 0.464 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC002791 |  |
0.478 | D0UE9X |  |
0.325 | ||
| ENC001463 |  |
0.404 | D0G2MW |  |
0.312 | ||
| ENC005382 |  |
0.371 | D0O1TC |  |
0.303 | ||
| ENC004978 |  |
0.365 | D06FEA |  |
0.258 | ||
| ENC001945 |  |
0.356 | D0N3NO |  |
0.257 | ||
| ENC001698 |  |
0.356 | D0OR6A |  |
0.252 | ||
| ENC001552 |  |
0.341 | D0Q5XX |  |
0.232 | ||
| ENC001583 |  |
0.333 | D0O1PH |  |
0.227 | ||
| ENC001661 |  |
0.329 | D0Q2XF |  |
0.221 | ||
| ENC004600 |  |
0.329 | D0C6NM |  |
0.217 | ||