NPs Basic Information
|
Name |
1-(4-(3-Hydroxy-5-(hydroxymethyl)phenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
|
| Molecular Formula | C20H22O5 | |
| IUPAC Name* |
1-[4-[3-hydroxy-5-(hydroxymethyl)phenoxy]-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)O)CO
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| InChI |
InChI=1S/C20H22O5/c1-12(2)19(23)10-18-13(3)5-16(9-20(18)24-4)25-17-7-14(11-21)6-15(22)8-17/h5-9,21-22H,1,10-11H2,2-4H3
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|
| InChIKey |
HKTJZTDDLVEWTC-UHFFFAOYSA-N
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|
| Synonyms |
1-(4-(3-hydroxy-5-(hydroxymethyl)phenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
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|
| CAS | NA | |
| PubChem CID | 132277215 | |
| 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: | 342.4 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.73 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.062 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.78 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 87.81% |
| Volume Distribution (VD): | 0.846 | Fu: | 6.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.555 |
| CYP2C19-inhibitor: | 0.511 | CYP2C19-substrate: | 0.411 |
| CYP2C9-inhibitor: | 0.594 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.847 | CYP2D6-substrate: | 0.729 |
| CYP3A4-inhibitor: | 0.447 | CYP3A4-substrate: | 0.536 |
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ADMET: Excretion
| Clearance (CL): | 12.073 | Half-life (T1/2): | 0.906 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.241 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.759 | Carcinogencity: | 0.248 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.263 |
| Respiratory Toxicity: | 0.55 |
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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 | D07MGA |  |
0.265 | ||
| ENC003377 |  |
0.659 | D05CKR |  |
0.261 | ||
| ENC002944 |  |
0.488 | D04UTT |  |
0.259 | ||
| ENC002965 |  |
0.461 | D03TPR |  |
0.257 | ||
| ENC005402 |  |
0.452 | D06RGG |  |
0.257 | ||
| ENC005289 |  |
0.448 | D0R1RS |  |
0.257 | ||
| ENC005290 |  |
0.447 | D06GCK |  |
0.257 | ||
| ENC000979 |  |
0.446 | D0S6JG |  |
0.250 | ||
| ENC004163 |  |
0.446 | D0A8FB |  |
0.248 | ||
| ENC003317 |  |
0.444 | D0QD1G |  |
0.246 | ||