NPs Basic Information
|
Name |
4-O-methylgermicidin L
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
6-(3-hydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
COc1cc(C(C)C(C)O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C11H16O4/c1-6(8(3)12)10-5-9(14-4)7(2)11(13)15-10/h5-6,8,12H,1-4H3/t6-,8+/m0/s1
|
|
| InChIKey |
NDNXSNXRIMCYEB-POYBYMJQSA-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: | 212.24 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.832 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00003860 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.9 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.814 | Plasma Protein Binding (PPB): | 79.24% |
| Volume Distribution (VD): | 0.693 | Fu: | 19.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.521 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.175 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.671 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.751 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.478 |
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ADMET: Excretion
| Clearance (CL): | 7.084 | Half-life (T1/2): | 0.559 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.635 |
| Drug-inuced Liver Injury (DILI): | 0.637 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.151 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC004634 |  |
0.686 | D09GYT |  |
0.295 | ||
| ENC004940 |  |
0.612 | D0L5FY |  |
0.276 | ||
| ENC004917 |  |
0.612 | D06REO |  |
0.256 | ||
| ENC004939 |  |
0.580 | D09PJX |  |
0.241 | ||
| ENC005949 |  |
0.569 | D05QDC |  |
0.241 | ||
| ENC005950 |  |
0.569 | D06GIP |  |
0.236 | ||
| ENC005951 |  |
0.569 | D0E9CD |  |
0.232 | ||
| ENC002477 |  |
0.558 | D0G4KG |  |
0.227 | ||
| ENC002737 |  |
0.551 | D0O6KE |  |
0.222 | ||
| ENC006099 |  |
0.533 | D02XJY |  |
0.222 | ||