NPs Basic Information
|
Name |
Isobenzofuranone A
|
| Molecular Formula | C11H10O5 | |
| IUPAC Name* |
methyl2-(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)acetate
|
|
| SMILES |
COC(=O)CC1OC(=O)c2c(O)cccc21
|
|
| InChI |
InChI=1S/C11H10O5/c1-15-9(13)5-8-6-3-2-4-7(12)10(6)11(14)16-8/h2-4,8,12H,5H2,1H3
|
|
| InChIKey |
XJDPLHFMBSHYTB-UHFFFAOYSA-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: | 222.2 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.621 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.104 | Plasma Protein Binding (PPB): | 90.88% |
| Volume Distribution (VD): | 0.698 | Fu: | 19.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.806 | CYP1A2-substrate: | 0.642 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.426 | CYP2C9-substrate: | 0.853 |
| CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.302 |
| CYP3A4-inhibitor: | 0.115 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 13.744 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.616 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.221 |
| Rat Oral Acute Toxicity: | 0.486 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.704 | Carcinogencity: | 0.481 |
| Eye Corrosion: | 0.082 | Eye Irritation: | 0.292 |
| Respiratory Toxicity: | 0.465 |
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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 | ||
| ENC002190 |  |
0.552 | D0U0OT |  |
0.292 | ||
| ENC005566 |  |
0.519 | D07HBX |  |
0.268 | ||
| ENC003296 |  |
0.519 | D0WN0U |  |
0.261 | ||
| ENC001992 |  |
0.519 | D0S0LZ |  |
0.255 | ||
| ENC005533 |  |
0.519 | D0E9CD |  |
0.254 | ||
| ENC005565 |  |
0.519 | D07MGA |  |
0.250 | ||
| ENC003003 |  |
0.519 | D0Q5MQ |  |
0.247 | ||
| ENC002629 |  |
0.519 | D0Y0JH |  |
0.244 | ||
| ENC002022 |  |
0.519 | D0Z7KE |  |
0.242 | ||
| ENC005780 |  |
0.500 | D0BA6T |  |
0.239 | ||