NPs Basic Information
|
Name |
(2e,4e)-1-(2,6-Dihydroxy-3,5-dimethyl-phenyl)hexa-2,4-dien-1-one
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| Molecular Formula | C14H16O3 | |
| IUPAC Name* |
(2E,4E)-1-(2,6-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one
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|
| SMILES |
C/C=C/C=C/C(=O)C1=C(C(=CC(=C1O)C)C)O
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|
| InChI |
InChI=1S/C14H16O3/c1-4-5-6-7-11(15)12-13(16)9(2)8-10(3)14(12)17/h4-8,16-17H,1-3H3/b5-4+,7-6+
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|
| InChIKey |
QKVDPCKPCVREGL-YTXTXJHMSA-N
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|
| Synonyms |
(2e,4e)-1-(2,6-dihydroxy-3,5-dimethyl-phenyl)hexa-2,4-dien-1-one; CHEMBL4483742
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|
| CAS | NA | |
| PubChem CID | 25121635 | |
| ChEMBL ID | CHEMBL4483742 |
*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: | 232.27 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.473 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.775 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 99.63% |
| Volume Distribution (VD): | 0.25 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.193 | CYP2C19-substrate: | 0.419 |
| CYP2C9-inhibitor: | 0.157 | CYP2C9-substrate: | 0.722 |
| CYP2D6-inhibitor: | 0.543 | CYP2D6-substrate: | 0.87 |
| CYP3A4-inhibitor: | 0.322 | CYP3A4-substrate: | 0.268 |
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ADMET: Excretion
| Clearance (CL): | 7.039 | Half-life (T1/2): | 0.554 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.572 |
| Drug-inuced Liver Injury (DILI): | 0.418 | AMES Toxicity: | 0.53 |
| Rat Oral Acute Toxicity: | 0.75 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.555 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.926 |
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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 | ||
| ENC001748 |  |
0.698 | D05QDC |  |
0.267 | ||
| ENC004879 |  |
0.527 | D0B1IP |  |
0.237 | ||
| ENC005051 |  |
0.508 | D0V9EN |  |
0.231 | ||
| ENC005052 |  |
0.485 | D0T3NY |  |
0.229 | ||
| ENC002196 |  |
0.460 | D0Y7PG |  |
0.207 | ||
| ENC004624 |  |
0.458 | D01PJR |  |
0.206 | ||
| ENC001498 |  |
0.418 | D0H2ZW |  |
0.205 | ||
| ENC001445 |  |
0.368 | D09EBS |  |
0.200 | ||
| ENC003757 |  |
0.357 | D0J1VY |  |
0.198 | ||
| ENC001360 |  |
0.345 | D0L5FY |  |
0.198 | ||