NPs Basic Information
|
Name |
5,7,4'-Trimethoxy-4-phenylcoumarin
|
| Molecular Formula | C18H16O5 | |
| IUPAC Name* |
5,7-dimethoxy-4-(4-methoxyphenyl)chromen-2-one
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|
| SMILES |
COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3)OC)OC
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|
| InChI |
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-17(19)23-16-9-13(21-2)8-15(22-3)18(14)16/h4-10H,1-3H3
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|
| InChIKey |
LUAQJOITTQBGCV-UHFFFAOYSA-N
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|
| Synonyms |
5,7,4'-Trimethoxy-4-phenylcoumarin; 74512-60-0; DTXSID10475649; LMPK12100048; 5,7-dimethoxy-4-p-methoxylphenylcoumarin; 4-(4-Methoxyphenyl)-5,7-dimethoxycoumarin
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|
| CAS | 74512-60-0 | |
| PubChem CID | 12004232 | |
| 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: | 312.3 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.675 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.715 | MDCK Permeability: | 0.00006090 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 85.39% |
| Volume Distribution (VD): | 0.943 | Fu: | 9.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.809 | CYP2C19-substrate: | 0.319 |
| CYP2C9-inhibitor: | 0.695 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.668 | CYP2D6-substrate: | 0.947 |
| CYP3A4-inhibitor: | 0.815 | CYP3A4-substrate: | 0.555 |
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ADMET: Excretion
| Clearance (CL): | 10.119 | Half-life (T1/2): | 0.336 |
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ADMET: Toxicity
| hERG Blockers: | 0.423 | Human Hepatotoxicity (H-HT): | 0.191 |
| Drug-inuced Liver Injury (DILI): | 0.909 | AMES Toxicity: | 0.591 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.356 |
| Skin Sensitization: | 0.467 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.866 |
| Respiratory Toxicity: | 0.39 |
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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 | ||
| ENC001442 |  |
0.689 | D06GCK |  |
0.441 | ||
| ENC001405 |  |
0.688 | D0NJ3V |  |
0.347 | ||
| ENC000982 |  |
0.535 | D0A8FB |  |
0.336 | ||
| ENC001772 |  |
0.506 | D0R2OA |  |
0.330 | ||
| ENC005880 |  |
0.469 | D09WKB |  |
0.322 | ||
| ENC005870 |  |
0.468 | D0VU8Q |  |
0.322 | ||
| ENC005871 |  |
0.468 | D0W7JZ |  |
0.311 | ||
| ENC002952 |  |
0.454 | D02LZB |  |
0.308 | ||
| ENC006013 |  |
0.447 | D04UTT |  |
0.300 | ||
| ENC000962 |  |
0.447 | D0G4KG |  |
0.297 | ||