NPs Basic Information
|
Name |
ethyl 2,4-dihydroxy-6-(4-methoxycarbonylbutyl)benzoate
|
| Molecular Formula | C15H20O6 | |
| IUPAC Name* |
ethyl2,4-dihydroxy-6-(5-methoxy-5-oxopentyl)benzoate
|
|
| SMILES |
CCOC(=O)c1c(O)cc(O)cc1CCCCC(=O)OC
|
|
| InChI |
InChI=1S/C15H20O6/c1-3-21-15(19)14-10(8-11(16)9-12(14)17)6-4-5-7-13(18)20-2/h8-9,16-17H,3-7H2,1-2H3
|
|
| InChIKey |
WEJJALMSTNDCKC-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: | 296.32 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.69 | MDCK Permeability: | 0.00003220 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.89 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.585 | Plasma Protein Binding (PPB): | 87.58% |
| Volume Distribution (VD): | 0.773 | Fu: | 11.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.987 | CYP1A2-substrate: | 0.637 |
| CYP2C19-inhibitor: | 0.906 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.873 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.801 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 13.434 | Half-life (T1/2): | 0.93 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.332 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.13 |
| Skin Sensitization: | 0.329 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.697 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC003972 |  |
0.714 | D05PHH |  |
0.330 | ||
| ENC004672 |  |
0.667 | D0Y6KO |  |
0.288 | ||
| ENC004670 |  |
0.620 | D0U5CE |  |
0.269 | ||
| ENC004818 |  |
0.616 | D03LGG |  |
0.269 | ||
| ENC003741 |  |
0.600 | D0G2KD |  |
0.266 | ||
| ENC004669 |  |
0.600 | D0I2WV |  |
0.264 | ||
| ENC004205 |  |
0.591 | D08JIV |  |
0.264 | ||
| ENC002055 |  |
0.558 | D0O1UZ |  |
0.263 | ||
| ENC000964 |  |
0.545 | D0ZI4H |  |
0.259 | ||
| ENC002685 |  |
0.545 | D0OL6O |  |
0.258 | ||