NPs Basic Information
|
Name |
Myrolactone B
|
| Molecular Formula | C7H10O4 | |
| IUPAC Name* |
(5S)-5-hydroxy-4-(hydroxymethyl)-3,5-dimethylfuran-2-one
|
|
| SMILES |
CC1=C([C@@](OC1=O)(C)O)CO
|
|
| InChI |
InChI=1S/C7H10O4/c1-4-5(3-8)7(2,10)11-6(4)9/h8,10H,3H2,1-2H3/t7-/m0/s1
|
|
| InChIKey |
UHOIVZQYQYLZBG-ZETCQYMHSA-N
|
|
| Synonyms |
Myrolactone B
|
|
| CAS | NA | |
| PubChem CID | 56954937 | |
| 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: | 158.15 | ALogp: | -0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.71 | MDCK Permeability: | 0.00038433 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.038 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.961 | Plasma Protein Binding (PPB): | 36.50% |
| Volume Distribution (VD): | 0.981 | Fu: | 72.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.535 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.595 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.074 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 6.928 | Half-life (T1/2): | 0.637 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.397 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.585 | Eye Irritation: | 0.852 |
| Respiratory Toxicity: | 0.127 |
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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 | ||
| ENC002847 |  |
0.595 | D09JBP |  |
0.244 | ||
| ENC003891 |  |
0.317 | D0U4VT |  |
0.233 | ||
| ENC002941 |  |
0.316 | D0H6VY |  |
0.231 | ||
| ENC002919 |  |
0.316 | D07AHW |  |
0.229 | ||
| ENC002922 |  |
0.310 | D0N0OU |  |
0.200 | ||
| ENC004498 |  |
0.304 | D0Q4XQ |  |
0.200 | ||
| ENC003757 |  |
0.300 | D07MUN |  |
0.196 | ||
| ENC003562 |  |
0.293 | D0CL9S |  |
0.194 | ||
| ENC004500 |  |
0.288 | D04VIS |  |
0.185 | ||
| ENC002356 |  |
0.286 | D0K7LU |  |
0.185 | ||