NPs Basic Information
|
Name |
Pestalafuranone E
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
3-[[(2R,3R)-2,3-dimethyloxiran-2-yl]methyl]-4-propyl-2H-furan-5-one
|
|
| SMILES |
CCCC1=C(COC1=O)C[C@@]2([C@H](O2)C)C
|
|
| InChI |
InChI=1S/C12H18O3/c1-4-5-10-9(7-14-11(10)13)6-12(3)8(2)15-12/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
|
|
| InChIKey |
HGCDQKTVALTDFU-PRHODGIISA-N
|
|
| Synonyms |
Pestalafuranone E
|
|
| CAS | NA | |
| PubChem CID | 139586151 | |
| 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: | 210.27 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.603 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.139 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.322 | Plasma Protein Binding (PPB): | 95.01% |
| Volume Distribution (VD): | 2.517 | Fu: | 4.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.185 | CYP1A2-substrate: | 0.642 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.339 |
| CYP2C9-inhibitor: | 0.064 | CYP2C9-substrate: | 0.722 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.729 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.19 |
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ADMET: Excretion
| Clearance (CL): | 8.895 | Half-life (T1/2): | 0.807 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.375 |
| Drug-inuced Liver Injury (DILI): | 0.123 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.684 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.389 | Carcinogencity: | 0.747 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.703 |
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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 |  |
0.500 | D05OQJ |  |
0.233 | ||
| ENC004513 |  |
0.448 | D09JBP |  |
0.214 | ||
| ENC004512 |  |
0.350 | D00MIN |  |
0.207 | ||
| ENC004511 |  |
0.350 | D00MYT |  |
0.206 | ||
| ENC004509 |  |
0.345 | D0F0YZ |  |
0.206 | ||
| ENC003744 |  |
0.322 | D0G6AB |  |
0.200 | ||
| ENC003607 |  |
0.316 | D0Q4XQ |  |
0.200 | ||
| ENC003726 |  |
0.309 | D0P1FO |  |
0.195 | ||
| ENC003204 |  |
0.300 | D0O3AB |  |
0.194 | ||
| ENC005984 |  |
0.292 | D0R6BR |  |
0.188 | ||