NPs Basic Information
|
Name |
Myrolactone A
|
| Molecular Formula | C8H12O4 | |
| IUPAC Name* |
(5S)-4-(hydroxymethyl)-5-methoxy-3,5-dimethylfuran-2-one
|
|
| SMILES |
CC1=C([C@@](OC1=O)(C)OC)CO
|
|
| InChI |
InChI=1S/C8H12O4/c1-5-6(4-9)8(2,11-3)12-7(5)10/h9H,4H2,1-3H3/t8-/m0/s1
|
|
| InChIKey |
UAROWJVKFBMGIK-QMMMGPOBSA-N
|
|
| Synonyms |
Myrolactone A
|
|
| CAS | NA | |
| PubChem CID | 56954936 | |
| 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: | 172.18 | ALogp: | -0.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.62 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.569 | MDCK Permeability: | 0.00012633 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.144 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 33.43% |
| Volume Distribution (VD): | 1.043 | Fu: | 76.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.874 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.799 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.049 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.135 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 10.245 | Half-life (T1/2): | 0.559 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.549 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.612 | Eye Irritation: | 0.779 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC002848 |  |
0.595 | D09JBP |  |
0.255 | ||
| ENC005042 |  |
0.370 | D0U4VT |  |
0.244 | ||
| ENC005041 |  |
0.365 | D0H6VY |  |
0.241 | ||
| ENC004499 |  |
0.339 | D0K7LU |  |
0.194 | ||
| ENC002919 |  |
0.300 | D07AHW |  |
0.192 | ||
| ENC002941 |  |
0.300 | D0N0OU |  |
0.188 | ||
| ENC002922 |  |
0.295 | D0Q4XQ |  |
0.188 | ||
| ENC004500 |  |
0.295 | D0MM8N |  |
0.183 | ||
| ENC005910 |  |
0.294 | D08CCE |  |
0.182 | ||
| ENC004170 |  |
0.292 | D0B9EJ |  |
0.179 | ||