NPs Basic Information
|
Name |
Vaccinol N
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
2-[(1S)-4-hydroxy-1,3-dihydro-2-benzofuran-1-yl]ethyl acetate
|
|
| SMILES |
CC(=O)OCC[C@H]1C2=C(CO1)C(=CC=C2)O
|
|
| InChI |
InChI=1S/C12H14O4/c1-8(13)15-6-5-12-9-3-2-4-11(14)10(9)7-16-12/h2-4,12,14H,5-7H2,1H3/t12-/m0/s1
|
|
| InChIKey |
UJLQNWCADASPRU-LBPRGKRZSA-N
|
|
| Synonyms |
Vaccinol N
|
|
| CAS | NA | |
| PubChem CID | 156581473 | |
| 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: | 222.24 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.798 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00002480 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.142 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 16.89% |
| Volume Distribution (VD): | 0.798 | Fu: | 77.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.384 | CYP1A2-substrate: | 0.282 |
| CYP2C19-inhibitor: | 0.22 | CYP2C19-substrate: | 0.507 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.597 |
| CYP2D6-inhibitor: | 0.178 | CYP2D6-substrate: | 0.668 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.319 |
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ADMET: Excretion
| Clearance (CL): | 9.919 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.369 |
| Drug-inuced Liver Injury (DILI): | 0.353 | AMES Toxicity: | 0.944 |
| Rat Oral Acute Toxicity: | 0.519 | Maximum Recommended Daily Dose: | 0.708 |
| Skin Sensitization: | 0.705 | Carcinogencity: | 0.799 |
| Eye Corrosion: | 0.13 | Eye Irritation: | 0.721 |
| Respiratory Toxicity: | 0.364 |
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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 | ||
| ENC004304 |  |
0.440 | D0Q5MQ |  |
0.293 | ||
| ENC004563 |  |
0.426 | D0Y6KO |  |
0.264 | ||
| ENC003374 |  |
0.421 | D07HBX |  |
0.263 | ||
| ENC005190 |  |
0.391 | D0GY5Z |  |
0.250 | ||
| ENC001422 |  |
0.373 | D0U0OT |  |
0.250 | ||
| ENC005780 |  |
0.366 | D09OQV |  |
0.239 | ||
| ENC002244 |  |
0.357 | D0N1WU |  |
0.238 | ||
| ENC002572 |  |
0.357 | D06REO |  |
0.238 | ||
| ENC004047 |  |
0.356 | D0BA6T |  |
0.235 | ||
| ENC000690 |  |
0.345 | D0JY5S |  |
0.234 | ||