NPs Basic Information
|
Name |
4-Hydroxy-2-methoxy-6-methylbenzaldehyde
|
| Molecular Formula | C9H10O3 | |
| IUPAC Name* |
4-hydroxy-2-methoxy-6-methylbenzaldehyde
|
|
| SMILES |
CC1=CC(=CC(=C1C=O)OC)O
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|
| InChI |
InChI=1S/C9H10O3/c1-6-3-7(11)4-9(12-2)8(6)5-10/h3-5,11H,1-2H3
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|
| InChIKey |
FQOTZLQTVXWZQZ-UHFFFAOYSA-N
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|
| Synonyms |
67088-25-9; Isoeverninaldehyde; Isoevernin aldehyde; 4-Hydroxy-2-methoxy-6-methylbenzaldehyde; SCHEMBL2027384; DTXSID50558768; 4-hydroxy-2-methoxy-6-methyl-benzaldehyde
|
|
| CAS | 67088-25-9 | |
| PubChem CID | 14309396 | |
| 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: | 166.17 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.503 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.471 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.909 | Plasma Protein Binding (PPB): | 71.21% |
| Volume Distribution (VD): | 1.048 | Fu: | 23.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.912 | CYP1A2-substrate: | 0.735 |
| CYP2C19-inhibitor: | 0.159 | CYP2C19-substrate: | 0.556 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.825 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 11.71 | Half-life (T1/2): | 0.859 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.259 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.73 |
| Skin Sensitization: | 0.473 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.957 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.884 |
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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 | ||
| ENC003285 |  |
0.533 | D0E9CD |  |
0.409 | ||
| ENC000304 |  |
0.457 | D06JGH |  |
0.276 | ||
| ENC005752 |  |
0.435 | D05QDC |  |
0.263 | ||
| ENC000729 |  |
0.435 | D07MGA |  |
0.257 | ||
| ENC001359 |  |
0.432 | D07EXH |  |
0.244 | ||
| ENC006014 |  |
0.431 | D09GYT |  |
0.241 | ||
| ENC000084 |  |
0.415 | D0DJ1B |  |
0.234 | ||
| ENC000068 |  |
0.409 | D0N0OU |  |
0.234 | ||
| ENC002387 |  |
0.404 | D0B1IP |  |
0.229 | ||
| ENC003316 |  |
0.400 | D08VYV |  |
0.229 | ||