NPs Basic Information
|
Name |
antibiotic F 0368
|
| Molecular Formula | C6H8O4 | |
| IUPAC Name* |
3-(hydroperoxymethyl)-4-methyl-2H-furan-5-one
|
|
| SMILES |
CC1=C(COO)COC1=O
|
|
| InChI |
InChI=1S/C6H8O4/c1-4-5(3-10-8)2-9-6(4)7/h8H,2-3H2,1H3
|
|
| InChIKey |
KCEQYBBPBDBPSD-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: | 144.13 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.353 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.723 | MDCK Permeability: | 0.00000864 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.035 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.471 | Plasma Protein Binding (PPB): | 86.47% |
| Volume Distribution (VD): | 1.485 | Fu: | 29.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.167 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.287 |
| CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.453 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 11.09 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.391 |
| Drug-inuced Liver Injury (DILI): | 0.224 | AMES Toxicity: | 0.899 |
| Rat Oral Acute Toxicity: | 0.915 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.597 | Carcinogencity: | 0.944 |
| Eye Corrosion: | 0.916 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.651 |
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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 | ||
| ENC003726 |  |
0.513 | D07AHW |  |
0.184 | ||
| ENC003607 |  |
0.476 | D0Z8AA |  |
0.182 | ||
| ENC004514 |  |
0.341 | D0S5CH |  |
0.180 | ||
| ENC005500 |  |
0.321 | D0N0OU |  |
0.178 | ||
| ENC005501 |  |
0.321 | D0CL9S |  |
0.177 | ||
| ENC003204 |  |
0.300 | D06JGH |  |
0.169 | ||
| ENC003744 |  |
0.300 | D0H6VY |  |
0.167 | ||
| ENC003654 |  |
0.300 | D0Z8EX |  |
0.164 | ||
| ENC005910 |  |
0.292 | D04FBR |  |
0.163 | ||
| ENC005984 |  |
0.291 | D01XYJ |  |
0.162 | ||