NPs Basic Information
|
Name |
5′-methoxy-[1,1′:4′,1″-terphenyl]-2′,3′,4,4″-tetraol
|
| Molecular Formula | C19H16O5 | |
| IUPAC Name* |
3,6-bis(4-hydroxyphenyl)-4-methoxybenzene-1,2-diol
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|
| SMILES |
COc1cc(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
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|
| InChI |
InChI=1S/C19H16O5/c1-24-16-10-15(11-2-6-13(20)7-3-11)18(22)19(23)17(16)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3
|
|
| InChIKey |
HDXIDAAYQIUQQS-UHFFFAOYSA-N
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|
| 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: | 324.33 | ALogp: | 3.9 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.532 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.96 | MDCK Permeability: | 0.00001010 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.929 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 99.69% |
| Volume Distribution (VD): | 0.596 | Fu: | 1.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.924 | CYP1A2-substrate: | 0.358 |
| CYP2C19-inhibitor: | 0.822 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.68 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.645 | CYP2D6-substrate: | 0.884 |
| CYP3A4-inhibitor: | 0.492 | CYP3A4-substrate: | 0.27 |
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ADMET: Excretion
| Clearance (CL): | 9.625 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.106 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.334 |
| Rat Oral Acute Toxicity: | 0.324 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.198 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.888 |
| Respiratory Toxicity: | 0.073 |
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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 |  |
0.803 | D00LFB |  |
0.370 | ||
| ENC002755 |  |
0.763 | D09ZQN |  |
0.367 | ||
| ENC005869 |  |
0.687 | D0Y2NE |  |
0.367 | ||
| ENC005870 |  |
0.647 | D0JY8T |  |
0.331 | ||
| ENC005871 |  |
0.647 | D03UOT |  |
0.328 | ||
| ENC005039 |  |
0.635 | D01XBA |  |
0.328 | ||
| ENC002858 |  |
0.588 | D06TJJ |  |
0.324 | ||
| ENC002756 |  |
0.563 | D0Q9ON |  |
0.320 | ||
| ENC000822 |  |
0.547 | D07MGA |  |
0.306 | ||
| ENC002452 |  |
0.531 | D04XEG |  |
0.306 | ||