NPs Basic Information
|
Name |
Pregaliellalactone D
|
| Molecular Formula | C9H14O3 | |
| IUPAC Name* |
2-(2-hydroxyethyl)-4-propyl-2H-furan-5-one
|
|
| SMILES |
CCCC1=CC(CCO)OC1=O
|
|
| InChI |
InChI=1S/C9H14O3/c1-2-3-7-6-8(4-5-10)12-9(7)11/h6,8,10H,2-5H2,1H3
|
|
| InChIKey |
DSNQYUGROAYCIH-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: | 170.21 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.548 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.184 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.59 | Plasma Protein Binding (PPB): | 89.17% |
| Volume Distribution (VD): | 2.556 | Fu: | 26.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.367 | CYP1A2-substrate: | 0.796 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.208 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.772 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 11.531 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.227 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.539 | Carcinogencity: | 0.605 |
| Eye Corrosion: | 0.038 | Eye Irritation: | 0.294 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC003800 |  |
0.750 | D00MIN |  |
0.235 | ||
| ENC005799 |  |
0.683 | D07AHW |  |
0.208 | ||
| ENC005801 |  |
0.609 | D0Z8EX |  |
0.185 | ||
| ENC003677 |  |
0.578 | D0P1FO |  |
0.183 | ||
| ENC005303 |  |
0.392 | D02HXS |  |
0.182 | ||
| ENC001016 |  |
0.390 | D0A2ZX |  |
0.182 | ||
| ENC004113 |  |
0.350 | D0Y3KG |  |
0.180 | ||
| ENC002575 |  |
0.288 | D0L7UQ |  |
0.179 | ||
| ENC005106 |  |
0.288 | D0CT4D |  |
0.177 | ||
| ENC002367 |  |
0.288 | D0O3AB |  |
0.177 | ||