NPs Basic Information
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Name |
3-Hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid
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| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid
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|
| SMILES |
CC1=C(C(=C(C(=C1O)C)OC)C)C(=O)O
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|
| InChI |
InChI=1S/C11H14O4/c1-5-8(11(13)14)6(2)10(15-4)7(3)9(5)12/h12H,1-4H3,(H,13,14)
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|
| InChIKey |
UOGXUISJRFPYNW-UHFFFAOYSA-N
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|
| Synonyms |
3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid
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|
| CAS | NA | |
| PubChem CID | 146683483 | |
| 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: | 210.23 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.787 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00000928 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.105 | Plasma Protein Binding (PPB): | 95.15% |
| Volume Distribution (VD): | 0.417 | Fu: | 3.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.108 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.131 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 4.114 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.443 |
| Drug-inuced Liver Injury (DILI): | 0.833 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.365 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.43 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.117 |
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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 | ||
| ENC002391 |  |
0.587 | D05QDC |  |
0.275 | ||
| ENC001919 |  |
0.444 | D0WY9N |  |
0.273 | ||
| ENC004141 |  |
0.442 | D0L5FY |  |
0.263 | ||
| ENC001374 |  |
0.423 | D07MEH |  |
0.241 | ||
| ENC001445 |  |
0.420 | D0B1IP |  |
0.227 | ||
| ENC005877 |  |
0.404 | D0N0ES |  |
0.224 | ||
| ENC005230 |  |
0.375 | D05FTJ |  |
0.222 | ||
| ENC002336 |  |
0.375 | D0JO3U |  |
0.221 | ||
| ENC003533 |  |
0.373 | D01XNB |  |
0.221 | ||
| ENC001360 |  |
0.365 | D0C6DT |  |
0.221 | ||