NPs Basic Information
|
Name |
Pestalafuranone C
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
3-(3-oxobutyl)-4-propyl-2H-furan-5-one
|
|
| SMILES |
CCCC1=C(COC1=O)CCC(=O)C
|
|
| InChI |
InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3
|
|
| InChIKey |
KWQXZFPKWWRJGW-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalafuranone C
|
|
| CAS | NA | |
| PubChem CID | 139585320 | |
| 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: | 1.0 |
| 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: | -4.663 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.429 | Plasma Protein Binding (PPB): | 94.31% |
| Volume Distribution (VD): | 1.55 | Fu: | 5.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.259 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.117 | CYP2D6-substrate: | 0.886 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.134 |
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ADMET: Excretion
| Clearance (CL): | 12.439 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.199 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.45 | Carcinogencity: | 0.871 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.136 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC003204 |  |
0.551 | D0UU9Y |  |
0.256 | ||
| ENC003681 |  |
0.500 | D09QEI |  |
0.243 | ||
| ENC003726 |  |
0.458 | D05CKR |  |
0.229 | ||
| ENC003607 |  |
0.431 | D0O3AB |  |
0.219 | ||
| ENC004509 |  |
0.407 | D0CT4D |  |
0.219 | ||
| ENC004514 |  |
0.400 | D00MIN |  |
0.214 | ||
| ENC004512 |  |
0.362 | D04FBR |  |
0.214 | ||
| ENC000250 |  |
0.341 | D03ZJE |  |
0.213 | ||
| ENC005801 |  |
0.339 | D0NU2H |  |
0.209 | ||
| ENC003677 |  |
0.333 | D0Y3KG |  |
0.208 | ||