NPs Basic Information
|
Name |
dothiorelone B
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
6-(4-hydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
COc1cc(C(C)CCO)oc(=O)c1C
|
|
| InChI |
InChI=1S/C11H16O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h6-7,12H,4-5H2,1-3H3
|
|
| InChIKey |
OFLKDSVVSUUESH-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: | 212.24 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00004960 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.088 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.239 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 81.53% |
| Volume Distribution (VD): | 0.881 | Fu: | 26.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.582 | CYP1A2-substrate: | 0.906 |
| CYP2C19-inhibitor: | 0.206 | CYP2C19-substrate: | 0.819 |
| CYP2C9-inhibitor: | 0.07 | CYP2C9-substrate: | 0.64 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.653 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.422 |
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ADMET: Excretion
| Clearance (CL): | 8.082 | Half-life (T1/2): | 0.67 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.67 |
| Drug-inuced Liver Injury (DILI): | 0.547 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.288 | Carcinogencity: | 0.086 |
| Eye Corrosion: | 0.129 | Eye Irritation: | 0.664 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC004915 |  |
1.000 | D09GYT |  |
0.250 | ||
| ENC003266 |  |
1.000 | D0L5FY |  |
0.241 | ||
| ENC004664 |  |
0.481 | D06REO |  |
0.238 | ||
| ENC005930 |  |
0.472 | D02XJY |  |
0.236 | ||
| ENC002017 |  |
0.434 | D0O6KE |  |
0.233 | ||
| ENC003125 |  |
0.434 | D0U5CE |  |
0.232 | ||
| ENC003050 |  |
0.418 | D03LGG |  |
0.232 | ||
| ENC005928 |  |
0.418 | D0E9CD |  |
0.228 | ||
| ENC000950 |  |
0.378 | D0G4KG |  |
0.224 | ||
| ENC005252 |  |
0.375 | D05QDC |  |
0.224 | ||