NPs Basic Information
|
Name |
5,7-dimethoxy-4,6-dimethylphthalide
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
5,7-dimethoxy-4,6-dimethyl-3H-2-benzofuran-1-one
|
|
| SMILES |
COc1c(C)c2c(c(OC)c1C)C(=O)OC2
|
|
| InChI |
InChI=1S/C12H14O4/c1-6-8-5-16-12(13)9(8)11(15-4)7(2)10(6)14-3/h5H2,1-4H3
|
|
| InChIKey |
FIDXTHPGTKALLD-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: | 2.0 |
| 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: | -4.649 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.696 | Plasma Protein Binding (PPB): | 91.66% |
| Volume Distribution (VD): | 1.087 | Fu: | 8.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.869 | CYP1A2-substrate: | 0.964 |
| CYP2C19-inhibitor: | 0.427 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.07 | CYP2C9-substrate: | 0.838 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.76 |
| CYP3A4-inhibitor: | 0.131 | CYP3A4-substrate: | 0.413 |
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ADMET: Excretion
| Clearance (CL): | 9.683 | Half-life (T1/2): | 0.479 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.244 |
| Drug-inuced Liver Injury (DILI): | 0.152 | AMES Toxicity: | 0.6 |
| Rat Oral Acute Toxicity: | 0.81 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.351 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.032 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.112 |
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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 | ||
| ENC005914 |  |
0.720 | D0G4KG |  |
0.333 | ||
| ENC001919 |  |
0.694 | D04FBR |  |
0.327 | ||
| ENC004504 |  |
0.566 | D04TDQ |  |
0.280 | ||
| ENC005913 |  |
0.537 | D02LZB |  |
0.269 | ||
| ENC004362 |  |
0.537 | D01XNB |  |
0.264 | ||
| ENC002722 |  |
0.509 | D0C6DT |  |
0.264 | ||
| ENC003029 |  |
0.481 | D0C1SF |  |
0.256 | ||
| ENC001374 |  |
0.463 | D09DHY |  |
0.255 | ||
| ENC005163 |  |
0.433 | D0L1JW |  |
0.255 | ||
| ENC001104 |  |
0.419 | D06GCK |  |
0.231 | ||