NPs Basic Information
|
Name |
Hyalopyrone
|
| Molecular Formula | C13H20O3 | |
| IUPAC Name* |
2-butan-2-yl-6-(2-hydroxypropyl)-3-methylpyran-4-one
|
|
| SMILES |
CCC(C)C1=C(C(=O)C=C(O1)CC(C)O)C
|
|
| InChI |
InChI=1S/C13H20O3/c1-5-8(2)13-10(4)12(15)7-11(16-13)6-9(3)14/h7-9,14H,5-6H2,1-4H3
|
|
| InChIKey |
KZLVNRCVVWMOEH-UHFFFAOYSA-N
|
|
| Synonyms |
hyalopyrone; CHEMBL455250
|
|
| CAS | NA | |
| PubChem CID | 15238140 | |
| ChEMBL ID | CHEMBL455250 |
*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: | 224.3 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.854 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.627 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.459 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.127 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.594 | Plasma Protein Binding (PPB): | 90.76% |
| Volume Distribution (VD): | 0.75 | Fu: | 14.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.785 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.55 | CYP2C19-substrate: | 0.881 |
| CYP2C9-inhibitor: | 0.442 | CYP2C9-substrate: | 0.584 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.739 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.75 |
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ADMET: Excretion
| Clearance (CL): | 6.9 | Half-life (T1/2): | 0.496 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.723 |
| Drug-inuced Liver Injury (DILI): | 0.695 | AMES Toxicity: | 0.095 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.14 |
| Skin Sensitization: | 0.062 | Carcinogencity: | 0.447 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.109 |
| Respiratory Toxicity: | 0.238 |
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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 | ||
| ENC002813 |  |
0.490 | D0L5FY |  |
0.266 | ||
| ENC006097 |  |
0.434 | D06REO |  |
0.247 | ||
| ENC005100 |  |
0.429 | D08HUC |  |
0.243 | ||
| ENC006070 |  |
0.419 | D0O6KE |  |
0.242 | ||
| ENC005306 |  |
0.419 | D0Z1WA |  |
0.238 | ||
| ENC001620 |  |
0.419 | D0K4MH |  |
0.232 | ||
| ENC005802 |  |
0.406 | D06GIP |  |
0.224 | ||
| ENC002605 |  |
0.406 | D0HD9K |  |
0.216 | ||
| ENC004559 |  |
0.400 | D0A5JP |  |
0.211 | ||
| ENC004938 |  |
0.400 | D0A4JK |  |
0.209 | ||