NPs Basic Information
|
Name |
Phomapyrone A
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
4-methoxy-3-methyl-6-[(2Z,4E)-4-methylhexa-2,4-dien-2-yl]pyran-2-one
|
|
| SMILES |
C/C=C(\C)/C=C(/C)\C1=CC(=C(C(=O)O1)C)OC
|
|
| InChI |
InChI=1S/C14H18O3/c1-6-9(2)7-10(3)12-8-13(16-5)11(4)14(15)17-12/h6-8H,1-5H3/b9-6+,10-7-
|
|
| InChIKey |
SHJHZIUPBJKXFY-FPXDHTHPSA-N
|
|
| Synonyms |
Phomapyrone A
|
|
| CAS | NA | |
| PubChem CID | 101670401 | |
| 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: | 234.29 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.739 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.787 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.074 | Plasma Protein Binding (PPB): | 96.90% |
| Volume Distribution (VD): | 1.101 | Fu: | 5.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.904 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.549 | CYP2C9-substrate: | 0.143 |
| CYP2D6-inhibitor: | 0.209 | CYP2D6-substrate: | 0.693 |
| CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.546 |
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ADMET: Excretion
| Clearance (CL): | 8.062 | Half-life (T1/2): | 0.444 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.84 |
| Drug-inuced Liver Injury (DILI): | 0.687 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.153 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.208 | Carcinogencity: | 0.725 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.457 |
| Respiratory Toxicity: | 0.175 |
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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 | ||
| ENC001650 |  |
0.745 | D05QDC |  |
0.346 | ||
| ENC003261 |  |
0.673 | D0B1IP |  |
0.322 | ||
| ENC002477 |  |
0.611 | D0L5FY |  |
0.212 | ||
| ENC003510 |  |
0.604 | D0G4KG |  |
0.210 | ||
| ENC005947 |  |
0.603 | D0E9CD |  |
0.210 | ||
| ENC004635 |  |
0.562 | D0H6VY |  |
0.209 | ||
| ENC004630 |  |
0.550 | D0F4ZY |  |
0.196 | ||
| ENC004631 |  |
0.550 | D0O6KE |  |
0.196 | ||
| ENC004632 |  |
0.550 | D0C1SF |  |
0.196 | ||
| ENC003737 |  |
0.531 | D02DGU |  |
0.195 | ||