NPs Basic Information
|
Name |
Modiolide E
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
[(2R,4S,5E,7R,8Z)-7-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-4-yl] acetate
|
|
| SMILES |
C[C@@H]1C[C@@H](/C=C/[C@H](/C=C\C(=O)O1)O)OC(=O)C
|
|
| InChI |
InChI=1S/C12H16O5/c1-8-7-11(17-9(2)13)5-3-10(14)4-6-12(15)16-8/h3-6,8,10-11,14H,7H2,1-2H3/b5-3+,6-4-/t8-,10-,11-/m1/s1
|
|
| InChIKey |
FOGLINAQDGTJSF-FQVZCSIUSA-N
|
|
| Synonyms |
Modiolide E
|
|
| CAS | NA | |
| PubChem CID | 139589567 | |
| 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: | 240.25 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.549 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.546 | MDCK Permeability: | 0.00003680 |
| Pgp-inhibitor: | 0.719 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.564 |
| 30% Bioavailability (F30%): | 0.212 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 49.36% |
| Volume Distribution (VD): | 0.346 | Fu: | 77.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.049 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.267 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.243 |
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ADMET: Excretion
| Clearance (CL): | 6.15 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.73 |
| Drug-inuced Liver Injury (DILI): | 0.407 | AMES Toxicity: | 0.765 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.626 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.668 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC003827 |  |
0.673 | D06WTZ |  |
0.248 | ||
| ENC003825 |  |
0.673 | D0T6WT |  |
0.245 | ||
| ENC001433 |  |
0.615 | D0H0ND |  |
0.243 | ||
| ENC002189 |  |
0.491 | D02FEM |  |
0.222 | ||
| ENC003835 |  |
0.478 | D09WYX |  |
0.218 | ||
| ENC001432 |  |
0.455 | D05VQI |  |
0.217 | ||
| ENC003131 |  |
0.455 | D0P0HT |  |
0.216 | ||
| ENC005407 |  |
0.455 | D02RQU |  |
0.210 | ||
| ENC002498 |  |
0.439 | D0GY5Z |  |
0.209 | ||
| ENC002503 |  |
0.439 | D0M6VK |  |
0.207 | ||