NPs Basic Information
|
Name |
Infectopyrone A
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
|
|
| SMILES |
CC(=CC(=O)O)C=C(C)C1=CC(=C(C(=O)O1)CO)OC
|
|
| InChI |
InChI=1S/C14H16O6/c1-8(5-13(16)17)4-9(2)11-6-12(19-3)10(7-15)14(18)20-11/h4-6,15H,7H2,1-3H3,(H,16,17)
|
|
| InChIKey |
MEDQAXZQSRVBQZ-UHFFFAOYSA-N
|
|
| Synonyms |
Infectopyrone A
|
|
| CAS | NA | |
| PubChem CID | 139587324 | |
| 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: | 280.27 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.514 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.92 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.091 | Plasma Protein Binding (PPB): | 72.67% |
| Volume Distribution (VD): | 0.556 | Fu: | 27.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.147 | CYP1A2-substrate: | 0.678 |
| CYP2C19-inhibitor: | 0.074 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.327 | CYP2C9-substrate: | 0.534 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.257 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 2.1 | Half-life (T1/2): | 0.947 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.856 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.148 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.634 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.223 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC003751 |  |
0.787 | D05QDC |  |
0.345 | ||
| ENC003971 |  |
0.632 | D0B1IP |  |
0.268 | ||
| ENC003261 |  |
0.610 | D0G3PI |  |
0.231 | ||
| ENC003181 |  |
0.531 | D00DKK |  |
0.231 | ||
| ENC004635 |  |
0.525 | D02DGU |  |
0.231 | ||
| ENC003510 |  |
0.476 | D0E6OC |  |
0.224 | ||
| ENC005947 |  |
0.464 | D06REO |  |
0.217 | ||
| ENC001650 |  |
0.429 | D0U5CE |  |
0.213 | ||
| ENC004630 |  |
0.423 | D03LGG |  |
0.213 | ||
| ENC004631 |  |
0.423 | D0QD1G |  |
0.212 | ||