NPs Basic Information
|
Name |
Pregaliellalactone F
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
(2R)-2-(2-oxobutyl)-4-propyl-2H-furan-5-one
|
|
| SMILES |
CCCC1=C[C@H](OC1=O)CC(=O)CC
|
|
| InChI |
InChI=1S/C11H16O3/c1-3-5-8-6-10(14-11(8)13)7-9(12)4-2/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1
|
|
| InChIKey |
QTIQVWDNPDEMAS-JTQLQIEISA-N
|
|
| Synonyms |
Pregaliellalactone F
|
|
| CAS | NA | |
| PubChem CID | 139586020 | |
| 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: | 196.24 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.608 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.302 | Plasma Protein Binding (PPB): | 88.96% |
| Volume Distribution (VD): | 1.38 | Fu: | 14.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.151 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.325 |
| CYP2C9-inhibitor: | 0.113 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.787 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.232 |
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ADMET: Excretion
| Clearance (CL): | 12.156 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.198 |
| Drug-inuced Liver Injury (DILI): | 0.793 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.481 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.364 | Carcinogencity: | 0.515 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.061 |
| Respiratory Toxicity: | 0.23 |
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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 | ||
| ENC005801 |  |
0.612 | D0CT4D |  |
0.238 | ||
| ENC003800 |  |
0.581 | D0Y3KG |  |
0.231 | ||
| ENC005800 |  |
0.578 | D0L7FM |  |
0.219 | ||
| ENC005799 |  |
0.542 | D0O3AB |  |
0.219 | ||
| ENC005105 |  |
0.346 | D00MIN |  |
0.214 | ||
| ENC004113 |  |
0.344 | D0NU2H |  |
0.209 | ||
| ENC000232 |  |
0.341 | D06FVX |  |
0.207 | ||
| ENC003654 |  |
0.333 | D00HCQ |  |
0.205 | ||
| ENC001025 |  |
0.319 | D05OQJ |  |
0.200 | ||
| ENC004110 |  |
0.318 | D03ZJE |  |
0.198 | ||