NPs Basic Information
|
Name |
fupyrone A
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
6-(4,6-dimethyloctan-2-yl)-4-hydroxy-3-methylpyran-2-one
|
|
| SMILES |
CCC(C)CC(C)CC(C)c1cc(O)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C16H26O3/c1-6-10(2)7-11(3)8-12(4)15-9-14(17)13(5)16(18)19-15/h9-12,17H,6-8H2,1-5H3
|
|
| InChIKey |
KNBAQFNKYLDOKN-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 266.38 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.151 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 98.52% |
| Volume Distribution (VD): | 1.031 | Fu: | 3.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.739 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.339 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.86 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.225 | CYP3A4-substrate: | 0.29 |
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ADMET: Excretion
| Clearance (CL): | 6.994 | Half-life (T1/2): | 0.301 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.117 |
| Drug-inuced Liver Injury (DILI): | 0.608 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.545 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.173 | Eye Irritation: | 0.657 |
| Respiratory Toxicity: | 0.836 |
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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 | ||
| ENC006099 |  |
0.746 | D08HUC |  |
0.250 | ||
| ENC006097 |  |
0.615 | D0BZ7W |  |
0.247 | ||
| ENC004199 |  |
0.525 | D0Z1WA |  |
0.244 | ||
| ENC004559 |  |
0.438 | D0L5FY |  |
0.241 | ||
| ENC002803 |  |
0.438 | D06GIP |  |
0.234 | ||
| ENC004917 |  |
0.406 | D0K4MH |  |
0.224 | ||
| ENC004940 |  |
0.406 | D0A3HB |  |
0.217 | ||
| ENC002813 |  |
0.400 | D00FSV |  |
0.216 | ||
| ENC004625 |  |
0.397 | D06REO |  |
0.211 | ||
| ENC004938 |  |
0.395 | D0O6KE |  |
0.210 | ||