NPs Basic Information
|
Name |
6-(2'R-hydroxy-3'E,5'E-diene-1'-heptyl)-4-hydroxy-3-methyl-2H-pyran-2-one
|
| Molecular Formula | C13H16O4 | |
| IUPAC Name* |
4-hydroxy-6-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3-methylpyran-2-one
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|
| SMILES |
C/C=C/C=C/[C@@H](CC1=CC(=C(C(=O)O1)C)O)O
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|
| InChI |
InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h3-6,8,10,14-15H,7H2,1-2H3/b4-3+,6-5+/t10-/m0/s1
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|
| InChIKey |
JEISGSXMCHOCAF-POOPIXKXSA-N
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|
| Synonyms |
6-(2'R-hydroxy-3'E,5'E-diene-1'-heptyl)-4-hydroxy-3-methyl-2H-pyran-2-one
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|
| CAS | NA | |
| PubChem CID | 146682577 | |
| 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: | 236.26 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.787 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.678 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.988 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 81.71% |
| Volume Distribution (VD): | 0.748 | Fu: | 23.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.359 | CYP1A2-substrate: | 0.776 |
| CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.435 |
| CYP2C9-inhibitor: | 0.08 | CYP2C9-substrate: | 0.977 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.902 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 3.949 | Half-life (T1/2): | 0.636 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.724 |
| Drug-inuced Liver Injury (DILI): | 0.801 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.177 |
| Skin Sensitization: | 0.547 | Carcinogencity: | 0.623 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.56 |
| Respiratory Toxicity: | 0.419 |
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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 |  |
0.600 | D0I8FI |  |
0.194 | ||
| ENC004050 |  |
0.586 | D0U0OT |  |
0.194 | ||
| ENC004938 |  |
0.569 | D04PHC |  |
0.191 | ||
| ENC004051 |  |
0.484 | D06GIP |  |
0.190 | ||
| ENC003885 |  |
0.475 | D08HVR |  |
0.186 | ||
| ENC004559 |  |
0.467 | D07AHW |  |
0.185 | ||
| ENC004199 |  |
0.433 | D0Z1WA |  |
0.184 | ||
| ENC004625 |  |
0.424 | D0D1DI |  |
0.184 | ||
| ENC002803 |  |
0.419 | D04KJO |  |
0.184 | ||
| ENC005125 |  |
0.412 | D0Q1IT |  |
0.184 | ||