NPs Basic Information
|
Name |
Diapopyrone
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
|
|
| SMILES |
Cc1c(O)cc(CCC(C)C(C)O)oc1=O
|
|
| InChI |
InChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3
|
|
| InChIKey |
MZDJFOCIYDBQGO-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: | 226.27 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.825 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.475 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.576 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.143 | Plasma Protein Binding (PPB): | 92.66% |
| Volume Distribution (VD): | 0.474 | Fu: | 10.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.626 | CYP1A2-substrate: | 0.949 |
| CYP2C19-inhibitor: | 0.212 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.303 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.857 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.349 |
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ADMET: Excretion
| Clearance (CL): | 8.73 | Half-life (T1/2): | 0.783 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.486 |
| Drug-inuced Liver Injury (DILI): | 0.554 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.26 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.184 |
| Respiratory Toxicity: | 0.028 |
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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 |  |
0.673 | D06GIP |  |
0.268 | ||
| ENC002813 |  |
0.617 | D0I8FI |  |
0.262 | ||
| ENC004625 |  |
0.538 | D08HUC |  |
0.261 | ||
| ENC002803 |  |
0.527 | D0Z1WA |  |
0.253 | ||
| ENC004051 |  |
0.517 | D0L5FY |  |
0.250 | ||
| ENC004050 |  |
0.517 | D06REO |  |
0.247 | ||
| ENC006097 |  |
0.490 | D02UFG |  |
0.242 | ||
| ENC004938 |  |
0.485 | D0U3YB |  |
0.229 | ||
| ENC004049 |  |
0.467 | D0O6KE |  |
0.228 | ||
| ENC005125 |  |
0.447 | D0BZ7W |  |
0.227 | ||