NPs Basic Information
|
Name |
Infectopyrone B
|
| Molecular Formula | C15H18O6 | |
| IUPAC Name* |
5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
|
|
| SMILES |
CC(=CC(=O)O)C=C(C)C1=CC(=C(C(=O)O1)COC)OC
|
|
| InChI |
InChI=1S/C15H18O6/c1-9(6-14(16)17)5-10(2)12-7-13(20-4)11(8-19-3)15(18)21-12/h5-7H,8H2,1-4H3,(H,16,17)
|
|
| InChIKey |
AOQHUVRBRIOYHU-UHFFFAOYSA-N
|
|
| Synonyms |
Infectopyrone B
|
|
| CAS | NA | |
| PubChem CID | 139587599 | |
| 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: | 294.3 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.641 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.333 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.13 | Plasma Protein Binding (PPB): | 70.92% |
| Volume Distribution (VD): | 0.602 | Fu: | 31.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.177 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.076 |
| CYP2C9-inhibitor: | 0.461 | CYP2C9-substrate: | 0.433 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.159 |
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ADMET: Excretion
| Clearance (CL): | 1.581 | Half-life (T1/2): | 0.906 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.875 |
| Drug-inuced Liver Injury (DILI): | 0.914 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.217 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.903 | Carcinogencity: | 0.748 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.122 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC003737 |  |
0.787 | D05QDC |  |
0.348 | ||
| ENC003261 |  |
0.581 | D0B1IP |  |
0.286 | ||
| ENC004635 |  |
0.543 | D0E6OC |  |
0.242 | ||
| ENC003181 |  |
0.530 | D02DGU |  |
0.237 | ||
| ENC003971 |  |
0.500 | D0G3PI |  |
0.237 | ||
| ENC005947 |  |
0.486 | D00DKK |  |
0.237 | ||
| ENC003510 |  |
0.433 | D06TQZ |  |
0.235 | ||
| ENC001650 |  |
0.431 | D02XJY |  |
0.221 | ||
| ENC002477 |  |
0.420 | D0W6CA |  |
0.220 | ||
| ENC004632 |  |
0.405 | D02DKD |  |
0.214 | ||