NPs Basic Information
|
Name |
Phomapyrone B
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
|
|
| SMILES |
CCC(C)C(=O)CC1=CC(=C(C(=O)O1)C)O
|
|
| InChI |
InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3
|
|
| InChIKey |
CRWYBXBKGMHTRM-UHFFFAOYSA-N
|
|
| Synonyms |
Phomapyrone B
|
|
| CAS | NA | |
| PubChem CID | 54676992 | |
| 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: | 224.25 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.852 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 90.67% |
| Volume Distribution (VD): | 0.398 | Fu: | 16.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.083 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.646 |
| CYP2C9-inhibitor: | 0.1 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.503 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.378 |
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ADMET: Excretion
| Clearance (CL): | 8.755 | Half-life (T1/2): | 0.87 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.3 |
| Drug-inuced Liver Injury (DILI): | 0.841 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.502 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.283 | Carcinogencity: | 0.475 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.142 |
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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 | ||
| ENC004199 |  |
0.608 | D06GIP |  |
0.246 | ||
| ENC002813 |  |
0.551 | D0O6KE |  |
0.242 | ||
| ENC006097 |  |
0.551 | D0L5FY |  |
0.235 | ||
| ENC004559 |  |
0.527 | D06REO |  |
0.232 | ||
| ENC004625 |  |
0.509 | D0A5JP |  |
0.229 | ||
| ENC004938 |  |
0.485 | D0A4JK |  |
0.227 | ||
| ENC004051 |  |
0.467 | D0WY9N |  |
0.226 | ||
| ENC005125 |  |
0.447 | D08HUC |  |
0.225 | ||
| ENC004050 |  |
0.443 | D0P5CD |  |
0.224 | ||
| ENC006098 |  |
0.438 | D0I5HV |  |
0.224 | ||