NPs Basic Information
|
Name |
1-(4-(3-Methoxy-5-methylphenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
|
| Molecular Formula | C21H24O4 | |
| IUPAC Name* |
1-[2-methoxy-4-(3-methoxy-5-methylphenoxy)-6-methylphenyl]-3-methylbut-3-en-2-one
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|
| SMILES |
CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)CC(=O)C(=C)C)OC)OC
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|
| InChI |
InChI=1S/C21H24O4/c1-13(2)20(22)12-19-15(4)9-18(11-21(19)24-6)25-17-8-14(3)7-16(10-17)23-5/h7-11H,1,12H2,2-6H3
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|
| InChIKey |
OIEIDSGMIUJICT-UHFFFAOYSA-N
|
|
| Synonyms |
1-(4-(3-methoxy-5-methylphenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
|
|
| CAS | NA | |
| PubChem CID | 132277100 | |
| 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: | 340.4 | ALogp: | 4.7 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.649 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.037 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.777 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.331 |
| 30% Bioavailability (F30%): | 0.08 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.056 | Plasma Protein Binding (PPB): | 93.98% |
| Volume Distribution (VD): | 0.548 | Fu: | 2.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.604 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.905 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.834 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.593 | CYP2D6-substrate: | 0.903 |
| CYP3A4-inhibitor: | 0.779 | CYP3A4-substrate: | 0.761 |
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ADMET: Excretion
| Clearance (CL): | 11.087 | Half-life (T1/2): | 0.677 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.844 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.091 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.736 | Carcinogencity: | 0.212 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.473 |
| Respiratory Toxicity: | 0.9 |
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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 | ||
| ENC003378 |  |
0.805 | D0B0AX |  |
0.310 | ||
| ENC003379 |  |
0.659 | D0A8FB |  |
0.281 | ||
| ENC004152 |  |
0.541 | D0C6DT |  |
0.274 | ||
| ENC005289 |  |
0.518 | D01XNB |  |
0.274 | ||
| ENC005291 |  |
0.500 | D0W7JZ |  |
0.272 | ||
| ENC002944 |  |
0.453 | D09DHY |  |
0.265 | ||
| ENC000979 |  |
0.446 | D01SAT |  |
0.264 | ||
| ENC002965 |  |
0.444 | D0NJ3V |  |
0.264 | ||
| ENC002783 |  |
0.429 | D07TWN |  |
0.262 | ||
| ENC004151 |  |
0.426 | D06GCK |  |
0.257 | ||