NPs Basic Information
|
Name |
1-(4-(3-(Hydroxymethyl)-5-methoxyphenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
|
| Molecular Formula | C21H24O5 | |
| IUPAC Name* |
1-[4-[3-(hydroxymethyl)-5-methoxyphenoxy]-2-methoxy-6-methylphenyl]-3-methylbut-3-en-2-one
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|
| SMILES |
CC1=CC(=CC(=C1CC(=O)C(=C)C)OC)OC2=CC(=CC(=C2)OC)CO
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| InChI |
InChI=1S/C21H24O5/c1-13(2)20(23)11-19-14(3)6-17(10-21(19)25-5)26-18-8-15(12-22)7-16(9-18)24-4/h6-10,22H,1,11-12H2,2-5H3
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|
| InChIKey |
UXDMXGLHULCCFY-UHFFFAOYSA-N
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|
| Synonyms |
1-(4-(3-(hydroxymethyl)-5-methoxyphenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
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|
| CAS | NA | |
| PubChem CID | 132277101 | |
| 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: | 356.4 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.207 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.101 | Plasma Protein Binding (PPB): | 89.44% |
| Volume Distribution (VD): | 0.817 | Fu: | 4.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.721 | CYP1A2-substrate: | 0.727 |
| CYP2C19-inhibitor: | 0.573 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.618 | CYP2C9-substrate: | 0.899 |
| CYP2D6-inhibitor: | 0.741 | CYP2D6-substrate: | 0.874 |
| CYP3A4-inhibitor: | 0.655 | CYP3A4-substrate: | 0.768 |
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ADMET: Excretion
| Clearance (CL): | 10.781 | Half-life (T1/2): | 0.846 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.332 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.072 | Maximum Recommended Daily Dose: | 0.941 |
| Skin Sensitization: | 0.711 | Carcinogencity: | 0.17 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.146 |
| Respiratory Toxicity: | 0.736 |
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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 | ||
| ENC003379 |  |
0.805 | D0B0AX |  |
0.291 | ||
| ENC003377 |  |
0.805 | D0A8FB |  |
0.284 | ||
| ENC005289 |  |
0.466 | D0NJ3V |  |
0.268 | ||
| ENC005291 |  |
0.451 | D01SAT |  |
0.268 | ||
| ENC004152 |  |
0.441 | D05CKR |  |
0.266 | ||
| ENC004639 |  |
0.421 | D07TWN |  |
0.266 | ||
| ENC004638 |  |
0.404 | D0W7JZ |  |
0.266 | ||
| ENC005935 |  |
0.392 | D02XJY |  |
0.263 | ||
| ENC002944 |  |
0.391 | D06GCK |  |
0.261 | ||
| ENC005931 |  |
0.390 | D0R1RS |  |
0.261 | ||