NPs Basic Information
|
Name |
6-(1-ethyl)-2,7-dimethoxyjugalone
|
| Molecular Formula | C14H14O5 | |
| IUPAC Name* |
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
|
|
| SMILES |
CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)C2=O
|
|
| InChI |
InChI=1S/C14H14O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5-6,17H,4H2,1-3H3
|
|
| InChIKey |
KRSHMRFACGPISX-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: | 262.26 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.906 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.953 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 96.21% |
| Volume Distribution (VD): | 0.57 | Fu: | 10.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.381 |
| CYP2C9-inhibitor: | 0.186 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.291 | CYP2D6-substrate: | 0.703 |
| CYP3A4-inhibitor: | 0.164 | CYP3A4-substrate: | 0.209 |
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ADMET: Excretion
| Clearance (CL): | 11.766 | Half-life (T1/2): | 0.807 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.835 | AMES Toxicity: | 0.52 |
| Rat Oral Acute Toxicity: | 0.372 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.91 | Carcinogencity: | 0.193 |
| Eye Corrosion: | 0.08 | Eye Irritation: | 0.943 |
| Respiratory Toxicity: | 0.679 |
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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 | ||
| ENC002318 |  |
1.000 | D0C1SF |  |
0.318 | ||
| ENC005330 |  |
1.000 | D06GCK |  |
0.290 | ||
| ENC005149 |  |
0.705 | D0F4ZY |  |
0.280 | ||
| ENC005329 |  |
0.705 | D0G4KG |  |
0.268 | ||
| ENC005160 |  |
0.705 | D02LZB |  |
0.260 | ||
| ENC003355 |  |
0.672 | D09DHY |  |
0.260 | ||
| ENC002319 |  |
0.623 | D07ESC |  |
0.255 | ||
| ENC005529 |  |
0.529 | D0AO5H |  |
0.253 | ||
| ENC004188 |  |
0.515 | D0N1FS |  |
0.253 | ||
| ENC005208 |  |
0.486 | D06QKV |  |
0.247 | ||