NPs Basic Information
|
Name |
dimethoxyphtalide
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
5,7-dimethoxy-3,6-dimethyl-3H-2-benzofuran-1-one
|
|
| SMILES |
COc1cc2c(c(OC)c1C)C(=O)OC2C
|
|
| InChI |
InChI=1S/C12H14O4/c1-6-9(14-3)5-8-7(2)16-12(13)10(8)11(6)15-4/h5,7H,1-4H3
|
|
| InChIKey |
QJRSXIOSTWOHFI-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: | 222.24 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.582 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.744 | Plasma Protein Binding (PPB): | 88.85% |
| Volume Distribution (VD): | 0.937 | Fu: | 9.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.845 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.402 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.256 | CYP2C9-substrate: | 0.802 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.824 |
| CYP3A4-inhibitor: | 0.234 | CYP3A4-substrate: | 0.575 |
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ADMET: Excretion
| Clearance (CL): | 6.553 | Half-life (T1/2): | 0.356 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.158 |
| Drug-inuced Liver Injury (DILI): | 0.257 | AMES Toxicity: | 0.17 |
| Rat Oral Acute Toxicity: | 0.16 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.089 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.834 |
| Respiratory Toxicity: | 0.349 |
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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 | ||
| ENC004992 |  |
0.750 | D0L1JW |  |
0.337 | ||
| ENC005907 |  |
0.717 | D04TDQ |  |
0.333 | ||
| ENC005556 |  |
0.542 | D0C1SF |  |
0.317 | ||
| ENC004498 |  |
0.467 | D0G4KG |  |
0.315 | ||
| ENC002877 |  |
0.458 | D02LZB |  |
0.297 | ||
| ENC004499 |  |
0.444 | D09PJX |  |
0.289 | ||
| ENC004382 |  |
0.433 | D09DHY |  |
0.281 | ||
| ENC005336 |  |
0.433 | D06GCK |  |
0.273 | ||
| ENC004296 |  |
0.431 | D01FFA |  |
0.272 | ||
| ENC003047 |  |
0.425 | D0C6DT |  |
0.264 | ||