NPs Basic Information
|
Name |
Terreprenphenol A
|
| Molecular Formula | C13H16O3 | |
| IUPAC Name* |
2-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
|
|
| SMILES |
CC(=CCC1=C(C=CC(=C1)C(=O)CO)O)C
|
|
| InChI |
InChI=1S/C13H16O3/c1-9(2)3-4-10-7-11(13(16)8-14)5-6-12(10)15/h3,5-7,14-15H,4,8H2,1-2H3
|
|
| InChIKey |
TXXYIQQHQIBKNQ-UHFFFAOYSA-N
|
|
| Synonyms |
Terreprenphenol A
|
|
| CAS | NA | |
| PubChem CID | 156582148 | |
| 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: | 220.26 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.526 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.347 |
| 30% Bioavailability (F30%): | 0.054 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.82 | Plasma Protein Binding (PPB): | 77.84% |
| Volume Distribution (VD): | 1.07 | Fu: | 13.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.791 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.24 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.102 | CYP2C9-substrate: | 0.483 |
| CYP2D6-inhibitor: | 0.44 | CYP2D6-substrate: | 0.393 |
| CYP3A4-inhibitor: | 0.072 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 12.866 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.574 | AMES Toxicity: | 0.242 |
| Rat Oral Acute Toxicity: | 0.217 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.512 | Carcinogencity: | 0.231 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.521 |
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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 | ||
| ENC001090 |  |
0.766 | D0K5CB |  |
0.313 | ||
| ENC004987 |  |
0.766 | D02ZJI |  |
0.313 | ||
| ENC004988 |  |
0.588 | D0C4YC |  |
0.309 | ||
| ENC000777 |  |
0.529 | D0Y6KO |  |
0.309 | ||
| ENC004157 |  |
0.422 | D0BA6T |  |
0.302 | ||
| ENC004300 |  |
0.420 | D0V9EN |  |
0.300 | ||
| ENC004350 |  |
0.417 | D0U0OT |  |
0.297 | ||
| ENC005298 |  |
0.414 | D08HVR |  |
0.290 | ||
| ENC005297 |  |
0.414 | D0P7JZ |  |
0.288 | ||
| ENC004195 |  |
0.403 | D0Q0PR |  |
0.286 | ||