NPs Basic Information
|
Name |
3,4-Dimethoxy-2,5-bis(4-methoxyphenyl)phenol
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| Molecular Formula | C22H22O5 | |
| IUPAC Name* |
3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
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|
| SMILES |
COC1=CC=C(C=C1)C2=CC(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)O
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| InChI |
InChI=1S/C22H22O5/c1-24-16-9-5-14(6-10-16)18-13-19(23)20(22(27-4)21(18)26-3)15-7-11-17(25-2)12-8-15/h5-13,23H,1-4H3
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| InChIKey |
PWJWVNUGXDCMKF-UHFFFAOYSA-N
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| Synonyms |
6'-hydroxy-4,2',3',4''-tetramethoxy-p-terphenyl; CHEMBL2289484; J3.646.099G; 2,5-Bis(4-methoxyphenyl)-3,4-dimethoxyphenol; 3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
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|
| CAS | NA | |
| PubChem CID | 71764479 | |
| ChEMBL ID | CHEMBL2289484 |
*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: | 366.4 | ALogp: | 4.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.651 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.647 | MDCK Permeability: | 0.00003790 |
| Pgp-inhibitor: | 0.946 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.036 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 97.47% |
| Volume Distribution (VD): | 0.534 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.832 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.879 | CYP2C19-substrate: | 0.186 |
| CYP2C9-inhibitor: | 0.827 | CYP2C9-substrate: | 0.949 |
| CYP2D6-inhibitor: | 0.157 | CYP2D6-substrate: | 0.957 |
| CYP3A4-inhibitor: | 0.63 | CYP3A4-substrate: | 0.845 |
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ADMET: Excretion
| Clearance (CL): | 5.393 | Half-life (T1/2): | 0.105 |
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ADMET: Toxicity
| hERG Blockers: | 0.729 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.9 | AMES Toxicity: | 0.399 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.446 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.238 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC005871 |  |
0.656 | D06LOQ |  |
0.364 | ||
| ENC005870 |  |
0.656 | D02LZB |  |
0.348 | ||
| ENC005869 |  |
0.637 | D09DHY |  |
0.333 | ||
| ENC005037 |  |
0.564 | D06GCK |  |
0.330 | ||
| ENC004073 |  |
0.557 | D0NJ3V |  |
0.313 | ||
| ENC002755 |  |
0.521 | D04BCB |  |
0.308 | ||
| ENC000826 |  |
0.521 | D0A8FB |  |
0.305 | ||
| ENC005867 |  |
0.514 | D0VU8Q |  |
0.304 | ||
| ENC001405 |  |
0.490 | D04UZN |  |
0.302 | ||
| ENC002858 |  |
0.455 | D09WKB |  |
0.300 | ||