NPs Basic Information
|
Name |
Pregaliellalactone E
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
2-(5-oxo-4-propyl-2H-furan-2-yl)ethylacetate
|
|
| SMILES |
CCCC1=CC(CCOC(C)=O)OC1=O
|
|
| InChI |
InChI=1S/C11H16O4/c1-3-4-9-7-10(15-11(9)13)5-6-14-8(2)12/h7,10H,3-6H2,1-2H3
|
|
| InChIKey |
AXHUBCOBRUMJAI-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: | 1.6 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.655 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.64 | MDCK Permeability: | 0.00003090 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 87.58% |
| Volume Distribution (VD): | 1.251 | Fu: | 29.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.74 | CYP1A2-substrate: | 0.509 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.178 |
| CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.874 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.687 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 6.955 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.141 |
| Drug-inuced Liver Injury (DILI): | 0.314 | AMES Toxicity: | 0.092 |
| Rat Oral Acute Toxicity: | 0.128 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.296 | Carcinogencity: | 0.728 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.254 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
| ENC003677 |  |
0.612 | D0Q9HF |  |
0.269 | ||
| ENC005800 |  |
0.609 | D0NU2H |  |
0.254 | ||
| ENC005799 |  |
0.571 | D00HCQ |  |
0.239 | ||
| ENC003800 |  |
0.543 | D0CT4D |  |
0.227 | ||
| ENC000602 |  |
0.378 | D0TZ1G |  |
0.222 | ||
| ENC005105 |  |
0.352 | D08HQK |  |
0.221 | ||
| ENC004113 |  |
0.348 | D07NAJ |  |
0.216 | ||
| ENC000264 |  |
0.340 | D0Y4AW |  |
0.212 | ||
| ENC003654 |  |
0.339 | D02HXS |  |
0.211 | ||
| ENC005635 |  |
0.329 | D0N6CR |  |
0.207 | ||