NPs Basic Information
|
Name |
Butyl Asterrate
|
| Molecular Formula | C21H24O8 | |
| IUPAC Name* |
butyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
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|
| SMILES |
CCCCOC(=O)C1=C(C=C(C=C1OC2=C(C=C(C=C2OC)O)C(=O)OC)C)O
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|
| InChI |
InChI=1S/C21H24O8/c1-5-6-7-28-21(25)18-15(23)8-12(2)9-16(18)29-19-14(20(24)27-4)10-13(22)11-17(19)26-3/h8-11,22-23H,5-7H2,1-4H3
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|
| InChIKey |
AMBZQPZFNBPPTD-UHFFFAOYSA-N
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|
| Synonyms |
Butyl Asterrate; N-butyl asterrate; CHEMBL499873; butyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoate
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|
| CAS | NA | |
| PubChem CID | 25111483 | |
| ChEMBL ID | CHEMBL499873 |
*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: | 404.4 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.485 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.946 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 99.48% |
| Volume Distribution (VD): | 0.639 | Fu: | 2.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.967 | CYP2C19-substrate: | 0.106 |
| CYP2C9-inhibitor: | 0.83 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.852 | CYP2D6-substrate: | 0.681 |
| CYP3A4-inhibitor: | 0.747 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 12.921 | Half-life (T1/2): | 0.766 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.271 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.715 |
| Skin Sensitization: | 0.682 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.899 |
| Respiratory Toxicity: | 0.307 |
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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 | ||
| ENC001522 |  |
0.795 | D06GCK |  |
0.298 | ||
| ENC001490 |  |
0.738 | D0A8FB |  |
0.287 | ||
| ENC005170 |  |
0.689 | D0VU8Q |  |
0.287 | ||
| ENC006015 |  |
0.674 | D09ELP |  |
0.280 | ||
| ENC002381 |  |
0.656 | D08JIV |  |
0.279 | ||
| ENC002663 |  |
0.637 | D0I2WV |  |
0.279 | ||
| ENC005978 |  |
0.622 | D0A1DH |  |
0.274 | ||
| ENC002468 |  |
0.622 | D00WVW |  |
0.273 | ||
| ENC005416 |  |
0.607 | D09DHY |  |
0.272 | ||
| ENC000936 |  |
0.571 | D0WN0U |  |
0.270 | ||