NPs Basic Information
|
Name |
Pestalafuranone D
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
3-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
|
|
| SMILES |
C/C=C/C1=C(COC1=O)C[C@@H]2[C@H](O2)C
|
|
| InChI |
InChI=1S/C11H14O3/c1-3-4-9-8(6-13-11(9)12)5-10-7(2)14-10/h3-4,7,10H,5-6H2,1-2H3/b4-3+/t7-,10-/m1/s1
|
|
| InChIKey |
PFFWZSSMEHECNX-VGVKBVLKSA-N
|
|
| Synonyms |
Pestalafuranone D
|
|
| CAS | NA | |
| PubChem CID | 139587431 | |
| 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: | 1.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.51 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.236 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.209 | Plasma Protein Binding (PPB): | 95.04% |
| Volume Distribution (VD): | 2.251 | Fu: | 3.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.219 | CYP1A2-substrate: | 0.352 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.353 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.524 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.763 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.29 |
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ADMET: Excretion
| Clearance (CL): | 10.508 | Half-life (T1/2): | 0.751 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.773 |
| Drug-inuced Liver Injury (DILI): | 0.2 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.942 | Maximum Recommended Daily Dose: | 0.259 |
| Skin Sensitization: | 0.836 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.049 | Eye Irritation: | 0.59 |
| Respiratory Toxicity: | 0.922 |
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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 |  |
0.520 | D06HLY |  |
0.194 | ||
| ENC003036 |  |
0.407 | D0R2KF |  |
0.187 | ||
| ENC005984 |  |
0.323 | D0CL9S |  |
0.183 | ||
| ENC003681 |  |
0.322 | D03TGJ |  |
0.179 | ||
| ENC004982 |  |
0.302 | D0G6AB |  |
0.176 | ||
| ENC005499 |  |
0.300 | D0A2AJ |  |
0.173 | ||
| ENC001753 |  |
0.292 | D03KXY |  |
0.169 | ||
| ENC003726 |  |
0.273 | D01XYJ |  |
0.169 | ||
| ENC003654 |  |
0.267 | D0TS1Z |  |
0.167 | ||
| ENC006135 |  |
0.262 | D09PZO |  |
0.167 | ||