NPs Basic Information
|
Name |
4″-deoxy-2′-methoxyterphenyllin
|
| Molecular Formula | C21H20O4 | |
| IUPAC Name* |
4-(2,3,6-trimethoxy-4-phenylphenyl)phenol
|
|
| SMILES |
COc1cc(-c2ccccc2)c(OC)c(OC)c1-c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C21H20O4/c1-23-18-13-17(14-7-5-4-6-8-14)20(24-2)21(25-3)19(18)15-9-11-16(22)12-10-15/h4-13,22H,1-3H3
|
|
| InChIKey |
HNDJZPBMAVAQCH-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 336.39 | ALogp: | 4.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 47.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.232 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 98.12% |
| Volume Distribution (VD): | 0.586 | Fu: | 1.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.968 | CYP2C19-substrate: | 0.136 |
| CYP2C9-inhibitor: | 0.796 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.167 | CYP2D6-substrate: | 0.927 |
| CYP3A4-inhibitor: | 0.78 | CYP3A4-substrate: | 0.712 |
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ADMET: Excretion
| Clearance (CL): | 6.668 | Half-life (T1/2): | 0.38 |
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ADMET: Toxicity
| hERG Blockers: | 0.406 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.763 | AMES Toxicity: | 0.231 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.423 | Carcinogencity: | 0.186 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.396 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC002858 |  |
0.805 | D0L6DA |  |
0.371 | ||
| ENC005869 |  |
0.756 | D0H6TP |  |
0.369 | ||
| ENC005871 |  |
0.655 | D0Y7EM |  |
0.360 | ||
| ENC005870 |  |
0.655 | D0R2OA |  |
0.351 | ||
| ENC005867 |  |
0.619 | D0Q9ON |  |
0.347 | ||
| ENC000826 |  |
0.602 | D06GCK |  |
0.346 | ||
| ENC002759 |  |
0.602 | D05UWI |  |
0.346 | ||
| ENC005036 |  |
0.564 | D05VLS |  |
0.343 | ||
| ENC002952 |  |
0.564 | D0YB1G |  |
0.340 | ||
| ENC005039 |  |
0.554 | D09VXM |  |
0.340 | ||