NPs Basic Information
|
Name |
3-[(E)-1-Propenyl]-4-(3-oxobutyl)furan-2(5H)-one
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
3-(3-oxobutyl)-4-[(E)-prop-1-enyl]-2H-furan-5-one
|
|
| SMILES |
C/C=C/C1=C(COC1=O)CCC(=O)C
|
|
| InChI |
InChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4H,5-7H2,1-2H3/b4-3+
|
|
| InChIKey |
CYBXGUDOSRPABU-ONEGZZNKSA-N
|
|
| Synonyms |
Pestalafuranone A; 3-[(E)-1-Propenyl]-4-(3-oxobutyl)furan-2(5H)-one
|
|
| CAS | NA | |
| PubChem CID | 101899002 | |
| 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: | 194.23 | ALogp: | 0.7 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.645 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.633 | MDCK Permeability: | 0.00002610 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.254 | Plasma Protein Binding (PPB): | 96.10% |
| Volume Distribution (VD): | 1.491 | Fu: | 4.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.276 | CYP1A2-substrate: | 0.645 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.1 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.063 | CYP2D6-substrate: | 0.906 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.216 |
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ADMET: Excretion
| Clearance (CL): | 12.747 | Half-life (T1/2): | 0.893 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.588 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.582 | Maximum Recommended Daily Dose: | 0.377 |
| Skin Sensitization: | 0.85 | Carcinogencity: | 0.935 |
| Eye Corrosion: | 0.318 | Eye Irritation: | 0.558 |
| Respiratory Toxicity: | 0.32 |
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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 | ||
| ENC003654 |  |
0.551 | D05CKR |  |
0.229 | ||
| ENC003744 |  |
0.520 | D09QEI |  |
0.211 | ||
| ENC003726 |  |
0.458 | D04FBR |  |
0.202 | ||
| ENC003036 |  |
0.407 | D0UU9Y |  |
0.195 | ||
| ENC003607 |  |
0.404 | D03ZFG |  |
0.188 | ||
| ENC004514 |  |
0.346 | D0T3NY |  |
0.179 | ||
| ENC005984 |  |
0.344 | D0H6VY |  |
0.175 | ||
| ENC003263 |  |
0.322 | D06AAP |  |
0.173 | ||
| ENC004509 |  |
0.310 | D0X7JN |  |
0.169 | ||
| ENC005499 |  |
0.300 | D0YX4S |  |
0.167 | ||