NPs Basic Information
|
Name |
fupyrone B
|
| Molecular Formula | C17H28O3 | |
| IUPAC Name* |
6-(4,6-dimethyloctan-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CCC(C)CC(C)CC(C)c1cc(OC)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C17H28O3/c1-7-11(2)8-12(3)9-13(4)15-10-16(19-6)14(5)17(18)20-15/h10-13H,7-9H2,1-6H3
|
|
| InChIKey |
CXOHMCOCGCMAJQ-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: | 280.41 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.704 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.916 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.832 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.221 | Plasma Protein Binding (PPB): | 98.33% |
| Volume Distribution (VD): | 1.399 | Fu: | 2.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.912 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.905 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.942 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.075 | CYP2D6-substrate: | 0.504 |
| CYP3A4-inhibitor: | 0.763 | CYP3A4-substrate: | 0.43 |
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ADMET: Excretion
| Clearance (CL): | 7.733 | Half-life (T1/2): | 0.123 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.314 |
| Drug-inuced Liver Injury (DILI): | 0.82 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.285 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.402 | Eye Irritation: | 0.57 |
| Respiratory Toxicity: | 0.504 |
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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 | ||
| ENC006098 |  |
0.746 | D0L5FY |  |
0.261 | ||
| ENC004917 |  |
0.550 | D0B1IP |  |
0.230 | ||
| ENC004940 |  |
0.550 | D00WVW |  |
0.223 | ||
| ENC004941 |  |
0.533 | D05QDC |  |
0.219 | ||
| ENC004939 |  |
0.525 | D09PJX |  |
0.219 | ||
| ENC005948 |  |
0.507 | D06REO |  |
0.217 | ||
| ENC004634 |  |
0.471 | D03SVX |  |
0.217 | ||
| ENC005161 |  |
0.439 | D00BLL |  |
0.216 | ||
| ENC006097 |  |
0.426 | D08VYV |  |
0.216 | ||
| ENC004631 |  |
0.423 | D0O6KE |  |
0.216 | ||