NPs Basic Information
|
Name |
8-Methoxytrypethelone methyl ether
|
| Molecular Formula | C18H20O5 | |
| IUPAC Name* |
7,8-dimethoxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione
|
|
| SMILES |
CC1C(C2=C(O1)C3=C(C(=C(C=C3C(=O)C2=O)OC)OC)C)(C)C
|
|
| InChI |
InChI=1S/C18H20O5/c1-8-12-10(7-11(21-5)16(8)22-6)14(19)15(20)13-17(12)23-9(2)18(13,3)4/h7,9H,1-6H3
|
|
| InChIKey |
QZXRJGCUGSASQL-UHFFFAOYSA-N
|
|
| Synonyms |
8-Methoxytrypethelone methyl ether; 74513-56-7
|
|
| CAS | NA | |
| PubChem CID | 90475760 | |
| 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: | 316.3 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.635 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 90.77% |
| Volume Distribution (VD): | 0.676 | Fu: | 3.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.931 | CYP2C19-substrate: | 0.79 |
| CYP2C9-inhibitor: | 0.812 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.537 | CYP2D6-substrate: | 0.431 |
| CYP3A4-inhibitor: | 0.753 | CYP3A4-substrate: | 0.586 |
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ADMET: Excretion
| Clearance (CL): | 4.772 | Half-life (T1/2): | 0.082 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.444 | AMES Toxicity: | 0.123 |
| Rat Oral Acute Toxicity: | 0.707 | Maximum Recommended Daily Dose: | 0.361 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.196 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.345 |
| Respiratory Toxicity: | 0.52 |
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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 | ||
| ENC005163 |  |
0.425 | D0C1SF |  |
0.326 | ||
| ENC005490 |  |
0.398 | D02LZB |  |
0.308 | ||
| ENC004992 |  |
0.397 | D09DHY |  |
0.306 | ||
| ENC005907 |  |
0.380 | D0G4KG |  |
0.281 | ||
| ENC003044 |  |
0.378 | D0L1JW |  |
0.270 | ||
| ENC002708 |  |
0.378 | D04TDQ |  |
0.270 | ||
| ENC002104 |  |
0.378 | D06GCK |  |
0.262 | ||
| ENC001504 |  |
0.375 | D0Y7TS |  |
0.259 | ||
| ENC002709 |  |
0.375 | D0V8HJ |  |
0.248 | ||
| ENC005550 |  |
0.371 | D0D4HN |  |
0.248 | ||