NPs Basic Information
|
Name |
(z)-1-(2-(2-Butyryl-3-hydroxyphenoxy)-6-hydroxyphenyl)-3-hydroxybut-2-en-1-one
|
| Molecular Formula | C20H20O6 | |
| IUPAC Name* |
(Z)-4-[2-(2-butanoyl-3-hydroxyphenoxy)-6-hydroxyphenyl]-4-hydroxybut-3-en-2-one
|
|
| SMILES |
CCCC(=O)C1=C(C=CC=C1OC2=CC=CC(=C2/C(=C/C(=O)C)/O)O)O
|
|
| InChI |
InChI=1S/C20H20O6/c1-3-6-13(22)19-14(23)7-4-9-17(19)26-18-10-5-8-15(24)20(18)16(25)11-12(2)21/h4-5,7-11,23-25H,3,6H2,1-2H3/b16-11-
|
|
| InChIKey |
RKHPIJGASWPEAV-WJDWOHSUSA-N
|
|
| Synonyms |
(z)-1-(2-(2-butyryl-3-hydroxyphenoxy)-6-hydroxyphenyl)-3-hydroxybut-2-en-1-one
|
|
| CAS | NA | |
| PubChem CID | 73212814 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 3.9 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.37 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.021 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 96.96% |
| Volume Distribution (VD): | 0.504 | Fu: | 2.11% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.521 |
| CYP2C19-inhibitor: | 0.933 | CYP2C19-substrate: | 0.079 |
| CYP2C9-inhibitor: | 0.913 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.827 | CYP2D6-substrate: | 0.664 |
| CYP3A4-inhibitor: | 0.65 | CYP3A4-substrate: | 0.185 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.295 | Half-life (T1/2): | 0.509 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.429 |
| Rat Oral Acute Toxicity: | 0.702 | Maximum Recommended Daily Dose: | 0.086 |
| Skin Sensitization: | 0.886 | Carcinogencity: | 0.527 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.78 |
——————————————————————————————————————————
*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 | ||
| ENC001513 |  |
0.472 | D0Y0JH |  |
0.333 | ||
| ENC003620 |  |
0.471 | D00KRE |  |
0.297 | ||
| ENC003644 |  |
0.471 | D0E6OC |  |
0.290 | ||
| ENC002881 |  |
0.447 | D0G7IY |  |
0.287 | ||
| ENC005677 |  |
0.429 | D0GY5Z |  |
0.277 | ||
| ENC004096 |  |
0.416 | D0A6KR |  |
0.277 | ||
| ENC002237 |  |
0.416 | D06LHG |  |
0.276 | ||
| ENC004095 |  |
0.414 | D0N1FS |  |
0.274 | ||
| ENC004094 |  |
0.414 | D0S5RZ |  |
0.274 | ||
| ENC004820 |  |
0.407 | D08GJO |  |
0.274 | ||