NPs Basic Information
|
Name |
6-(2'S-hydroxy-1'-heptyl)-4-hydroxy-3-methyl-2H-pyran-2-one
|
| Molecular Formula | C13H20O4 | |
| IUPAC Name* |
4-hydroxy-6-[(2S)-2-hydroxyheptyl]-3-methylpyran-2-one
|
|
| SMILES |
CCCCC[C@@H](CC1=CC(=C(C(=O)O1)C)O)O
|
|
| InChI |
InChI=1S/C13H20O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h8,10,14-15H,3-7H2,1-2H3/t10-/m0/s1
|
|
| InChIKey |
GOWBICSYEMLKIU-JTQLQIEISA-N
|
|
| Synonyms |
6-(2'S-hydroxy-1'-heptyl)-4 -hydroxy-3-methyl-2H-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 146682579 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 240.29 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.75 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.652 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.93 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.07 |
| 30% Bioavailability (F30%): | 0.578 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.348 | Plasma Protein Binding (PPB): | 92.21% |
| Volume Distribution (VD): | 0.49 | Fu: | 14.22% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.331 | CYP1A2-substrate: | 0.918 |
| CYP2C19-inhibitor: | 0.109 | CYP2C19-substrate: | 0.74 |
| CYP2C9-inhibitor: | 0.304 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.464 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.138 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.965 | Half-life (T1/2): | 0.768 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.165 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.302 |
| Skin Sensitization: | 0.526 | Carcinogencity: | 0.539 |
| Eye Corrosion: | 0.125 | Eye Irritation: | 0.697 |
| Respiratory Toxicity: | 0.094 |
——————————————————————————————————————————
*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 | ||
| ENC004625 |  |
0.680 | D0O1UZ |  |
0.267 | ||
| ENC004050 |  |
0.643 | D0P1FO |  |
0.264 | ||
| ENC002813 |  |
0.600 | D0L7AS |  |
0.263 | ||
| ENC004199 |  |
0.536 | D01WUA |  |
0.250 | ||
| ENC004559 |  |
0.517 | D00HCQ |  |
0.226 | ||
| ENC004049 |  |
0.484 | D06FEA |  |
0.223 | ||
| ENC002803 |  |
0.467 | D0I4DQ |  |
0.223 | ||
| ENC005393 |  |
0.463 | D0V0IX |  |
0.221 | ||
| ENC004938 |  |
0.457 | D02MLW |  |
0.216 | ||
| ENC002549 |  |
0.441 | D0U5CE |  |
0.216 | ||