NPs Basic Information
|
Name |
E-14-Hexadecenal
|
| Molecular Formula | C16H30O | |
| IUPAC Name* |
(E)-hexadec-14-enal
|
|
| SMILES |
C/C=C/CCCCCCCCCCCCC=O
|
|
| InChI |
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-3,16H,4-15H2,1H3/b3-2+
|
|
| InChIKey |
XVOLIFYNNVCOPB-NSCUHMNNSA-N
|
|
| Synonyms |
E-14-Hexadecenal; (14E)-14-Hexadecenal; 14-Hexadecenal, (E)-; SCHEMBL18837271; SCHEMBL20178755
|
|
| CAS | NA | |
| PubChem CID | 5363106 | |
| 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: | 238.41 | ALogp: | 6.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.23 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.806 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.959 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.898 | Plasma Protein Binding (PPB): | 96.99% |
| Volume Distribution (VD): | 5.134 | Fu: | 1.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.433 | CYP1A2-substrate: | 0.202 |
| CYP2C19-inhibitor: | 0.422 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.227 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.438 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.314 | CYP3A4-substrate: | 0.055 |
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ADMET: Excretion
| Clearance (CL): | 3.632 | Half-life (T1/2): | 0.195 |
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ADMET: Toxicity
| hERG Blockers: | 0.143 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.979 | Carcinogencity: | 0.089 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.961 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC001665 |  |
0.942 | D0O1PH |  |
0.494 | ||
| ENC000607 |  |
0.736 | D0Z5SM |  |
0.451 | ||
| ENC001686 |  |
0.733 | D05ATI |  |
0.433 | ||
| ENC001694 |  |
0.661 | D07ILQ |  |
0.416 | ||
| ENC001644 |  |
0.648 | D0O1TC |  |
0.383 | ||
| ENC001713 |  |
0.625 | D00AOJ |  |
0.365 | ||
| ENC000277 |  |
0.623 | D0P1RL |  |
0.364 | ||
| ENC001656 |  |
0.593 | D0Z5BC |  |
0.349 | ||
| ENC000573 |  |
0.586 | D00FGR |  |
0.348 | ||
| ENC001685 |  |
0.583 | D05QNO |  |
0.347 | ||