NPs Basic Information
|
Name |
4-hydroxy-3-(3-methyl-but-2-enyl)-benzaldehyde
|
| Molecular Formula | C12H14O2 | |
| IUPAC Name* |
4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
|
|
| SMILES |
CC(C)=CCc1cc(C=O)ccc1O
|
|
| InChI |
InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3
|
|
| InChIKey |
XHFURSFUHFDPTB-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 190.24 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.585 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.667 |
| 30% Bioavailability (F30%): | 0.373 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.565 | Plasma Protein Binding (PPB): | 95.63% |
| Volume Distribution (VD): | 2.137 | Fu: | 4.27% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.949 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.638 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.289 | CYP2C9-substrate: | 0.753 |
| CYP2D6-inhibitor: | 0.375 | CYP2D6-substrate: | 0.494 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.185 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.828 | Half-life (T1/2): | 0.777 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.226 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.103 |
| Skin Sensitization: | 0.477 | Carcinogencity: | 0.293 |
| Eye Corrosion: | 0.886 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.852 |
——————————————————————————————————————————
*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 | ||
| ENC001090 |  |
0.625 | D0E9CD |  |
0.447 | ||
| ENC004987 |  |
0.625 | D0V9EN |  |
0.352 | ||
| ENC004349 |  |
0.588 | D0C4YC |  |
0.288 | ||
| ENC004351 |  |
0.529 | D0BA6T |  |
0.283 | ||
| ENC000068 |  |
0.478 | D0W6DG |  |
0.280 | ||
| ENC003327 |  |
0.420 | D0U0OT |  |
0.279 | ||
| ENC001366 |  |
0.393 | D0K5CB |  |
0.277 | ||
| ENC001052 |  |
0.392 | D02ZJI |  |
0.277 | ||
| ENC004300 |  |
0.388 | D0Y6KO |  |
0.273 | ||
| ENC000734 |  |
0.383 | D08HVR |  |
0.271 | ||