NPs Basic Information
|
Name |
6,13-Dihydroxytetradeca-2,4,8-trienoic acid
|
| Molecular Formula | C14H22O4 | |
| IUPAC Name* |
6,13-dihydroxytetradeca-2,4,8-trienoic acid
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|
| SMILES |
CC(CCCC=CCC(C=CC=CC(=O)O)O)O
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|
| InChI |
InChI=1S/C14H22O4/c1-12(15)8-4-2-3-5-9-13(16)10-6-7-11-14(17)18/h3,5-7,10-13,15-16H,2,4,8-9H2,1H3,(H,17,18)
|
|
| InChIKey |
OEZQQSZLPKFDKK-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 54146889 | |
| 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: | 254.32 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.256 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.063 | MDCK Permeability: | 0.00005870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.15 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.129 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.808 | Plasma Protein Binding (PPB): | 87.11% |
| Volume Distribution (VD): | 0.291 | Fu: | 12.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.042 |
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ADMET: Excretion
| Clearance (CL): | 7.756 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.405 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.082 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.867 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.699 |
| Eye Corrosion: | 0.702 | Eye Irritation: | 0.819 |
| Respiratory Toxicity: | 0.779 |
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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 | ||
| ENC002842 |  |
0.478 | D0N3NO |  |
0.323 | ||
| ENC003308 |  |
0.460 | D06FEA |  |
0.297 | ||
| ENC004708 |  |
0.460 | D0UE9X |  |
0.262 | ||
| ENC005534 |  |
0.458 | D0O1TC |  |
0.244 | ||
| ENC004601 |  |
0.452 | D04RGA |  |
0.243 | ||
| ENC005375 |  |
0.438 | D0Q2XF |  |
0.241 | ||
| ENC005374 |  |
0.433 | D09CZA |  |
0.229 | ||
| ENC001945 |  |
0.390 | D0V0IX |  |
0.227 | ||
| ENC004600 |  |
0.380 | D05ZTH |  |
0.222 | ||
| ENC005381 |  |
0.369 | D0C6NM |  |
0.214 | ||