NPs Basic Information
|
Name |
3′-O-Methylterphenyllin
|
| Molecular Formula | C21H20O5 | |
| IUPAC Name* |
4-[4-(4-hydroxyphenyl)-2,3,5-trimethoxyphenyl]phenol
|
|
| SMILES |
COc1cc(-c2ccc(O)cc2)c(OC)c(OC)c1-c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C21H20O5/c1-24-18-12-17(13-4-8-15(22)9-5-13)20(25-2)21(26-3)19(18)14-6-10-16(23)11-7-14/h4-12,22-23H,1-3H3
|
|
| InChIKey |
RGSUIGVVZVVXHA-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 352.39 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 97.74% |
| Volume Distribution (VD): | 0.557 | Fu: | 1.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.885 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.951 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.685 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.511 | CYP2D6-substrate: | 0.936 |
| CYP3A4-inhibitor: | 0.813 | CYP3A4-substrate: | 0.745 |
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ADMET: Excretion
| Clearance (CL): | 8.164 | Half-life (T1/2): | 0.695 |
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ADMET: Toxicity
| hERG Blockers: | 0.409 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.608 | AMES Toxicity: | 0.159 |
| Rat Oral Acute Toxicity: | 0.073 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.377 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.56 |
| Respiratory Toxicity: | 0.047 |
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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 | ||
| ENC000826 |  |
0.810 | D06GCK |  |
0.379 | ||
| ENC005870 |  |
0.780 | D09ZQN |  |
0.358 | ||
| ENC005871 |  |
0.780 | D0Y2NE |  |
0.358 | ||
| ENC005037 |  |
0.756 | D0Q9ON |  |
0.353 | ||
| ENC005038 |  |
0.687 | D02LZB |  |
0.333 | ||
| ENC005867 |  |
0.674 | D00LFB |  |
0.333 | ||
| ENC002755 |  |
0.667 | D09DHY |  |
0.319 | ||
| ENC002858 |  |
0.640 | D0JY8T |  |
0.316 | ||
| ENC002952 |  |
0.637 | D01XBA |  |
0.313 | ||
| ENC005039 |  |
0.611 | D06LOQ |  |
0.311 | ||