NPs Basic Information
|
Name |
4-[4-Hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-2-methylbut-2-enoic acid
|
| Molecular Formula | C19H20O5 | |
| IUPAC Name* |
4-[4-hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-2-methylbut-2-enoic acid
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|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)CC=C(C)C(=O)O)O
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|
| InChI |
InChI=1S/C19H20O5/c1-11-6-14(20)9-16(7-11)24-18-10-15(21)8-13(3)17(18)5-4-12(2)19(22)23/h4,6-10,20-21H,5H2,1-3H3,(H,22,23)
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|
| InChIKey |
ZUMMPDPSYDOKEH-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 146684192 | |
| 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: | 328.4 | ALogp: | 4.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.693 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.048 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 96.73% |
| Volume Distribution (VD): | 0.348 | Fu: | 1.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.644 | CYP1A2-substrate: | 0.774 |
| CYP2C19-inhibitor: | 0.142 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.582 | CYP2C9-substrate: | 0.711 |
| CYP2D6-inhibitor: | 0.757 | CYP2D6-substrate: | 0.367 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 8.283 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.592 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.947 |
| Skin Sensitization: | 0.939 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.863 |
| Respiratory Toxicity: | 0.416 |
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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 | ||
| ENC002964 |  |
0.786 | D06RGG |  |
0.265 | ||
| ENC002965 |  |
0.671 | D03TPR |  |
0.265 | ||
| ENC003317 |  |
0.671 | D07MGA |  |
0.260 | ||
| ENC003608 |  |
0.631 | D0M8RC |  |
0.259 | ||
| ENC004152 |  |
0.620 | D0S6JG |  |
0.257 | ||
| ENC004164 |  |
0.613 | D07EXH |  |
0.254 | ||
| ENC002962 |  |
0.613 | D02UFG |  |
0.250 | ||
| ENC005185 |  |
0.590 | D04AIT |  |
0.242 | ||
| ENC002963 |  |
0.590 | D05VIX |  |
0.242 | ||
| ENC004713 |  |
0.545 | D0R1RS |  |
0.241 | ||