NPs Basic Information
|
Name |
(±)-pyrenocine E
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one
|
|
| SMILES |
COc1cc(=O)oc(C)c1C(=O)CC(C)OC
|
|
| InChI |
InChI=1S/C12H16O5/c1-7(15-3)5-9(13)12-8(2)17-11(14)6-10(12)16-4/h6-7H,5H2,1-4H3/t7-/m0/s1
|
|
| InChIKey |
VYMFDNISAJNCNA-ZETCQYMHSA-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: | 240.25 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.737 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00003050 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.755 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.837 | Plasma Protein Binding (PPB): | 55.72% |
| Volume Distribution (VD): | 0.888 | Fu: | 45.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.199 | CYP1A2-substrate: | 0.85 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.804 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.273 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.605 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.582 |
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ADMET: Excretion
| Clearance (CL): | 10.296 | Half-life (T1/2): | 0.619 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.552 |
| Drug-inuced Liver Injury (DILI): | 0.863 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.201 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.125 | Carcinogencity: | 0.162 |
| Eye Corrosion: | 0.049 | Eye Irritation: | 0.646 |
| Respiratory Toxicity: | 0.584 |
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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 | ||
| ENC005956 |  |
1.000 | D02XJY |  |
0.253 | ||
| ENC005954 |  |
0.635 | D09PJX |  |
0.253 | ||
| ENC001776 |  |
0.545 | D09GYT |  |
0.250 | ||
| ENC005955 |  |
0.545 | D0L5FY |  |
0.241 | ||
| ENC003263 |  |
0.491 | D0G4KG |  |
0.241 | ||
| ENC005634 |  |
0.443 | D06TQZ |  |
0.237 | ||
| ENC005633 |  |
0.433 | D0C1SF |  |
0.236 | ||
| ENC004525 |  |
0.433 | D0O6KE |  |
0.234 | ||
| ENC005957 |  |
0.431 | D0I5HV |  |
0.231 | ||
| ENC003262 |  |
0.431 | D00WVW |  |
0.229 | ||