NPs Basic Information
|
Name |
beta,2',6'-Trihydroxybutyrophenone
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one
|
|
| SMILES |
CC(CC(=O)C1=C(C=CC=C1O)O)O
|
|
| InChI |
InChI=1S/C10H12O4/c1-6(11)5-9(14)10-7(12)3-2-4-8(10)13/h2-4,6,11-13H,5H2,1H3
|
|
| InChIKey |
SQNDTDKTNPRRBT-UHFFFAOYSA-N
|
|
| Synonyms |
beta,2',6'-Trihydroxybutyrophenone; 3-hydroxy-1-(2,6-dihydroxyphenyl)butan-1-one; 3-hydroxy-1-(2,6-dihydroxyphenyl)-butan-1-one
|
|
| CAS | NA | |
| PubChem CID | 16080322 | |
| 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: | 196.2 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.64 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.752 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.256 | Plasma Protein Binding (PPB): | 67.88% |
| Volume Distribution (VD): | 0.913 | Fu: | 38.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.637 | CYP1A2-substrate: | 0.274 |
| CYP2C19-inhibitor: | 0.143 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.239 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.261 | CYP2D6-substrate: | 0.374 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 13.87 | Half-life (T1/2): | 0.816 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.627 | AMES Toxicity: | 0.426 |
| Rat Oral Acute Toxicity: | 0.529 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.551 | Carcinogencity: | 0.462 |
| Eye Corrosion: | 0.072 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.502 |
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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 | ||
| ENC004796 |  |
0.711 | D08HVR |  |
0.370 | ||
| ENC001513 |  |
0.636 | D04PHC |  |
0.358 | ||
| ENC000690 |  |
0.610 | D0BA6T |  |
0.357 | ||
| ENC002237 |  |
0.596 | D0I3RO |  |
0.357 | ||
| ENC002464 |  |
0.574 | D07MOX |  |
0.353 | ||
| ENC000390 |  |
0.467 | D0U0OT |  |
0.351 | ||
| ENC000060 |  |
0.452 | D0I8FI |  |
0.351 | ||
| ENC000404 |  |
0.452 | D0P7JZ |  |
0.339 | ||
| ENC004317 |  |
0.429 | D0V9EN |  |
0.333 | ||
| ENC005677 |  |
0.412 | D07HBX |  |
0.333 | ||