NPs Basic Information
|
Name |
2,4-Dihydroxy-3,6-dimethylbenzaldehyde
|
| Molecular Formula | C9H10O3 | |
| IUPAC Name* |
2,4-dihydroxy-3,6-dimethylbenzaldehyde
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|
| SMILES |
CC1=CC(=C(C(=C1C=O)O)C)O
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|
| InChI |
InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
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|
| InChIKey |
XOAAGSCMGLMPKG-UHFFFAOYSA-N
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|
| Synonyms |
2,4-Dihydroxy-3,6-dimethylbenzaldehyde; .beta.-Orcinaldehyde; beta-Orcinaldehyde; 3-methylorcinaldehyde; 3-Methylorcylaldehyde; Benzaldehyde, 2,4-dihydroxy-3,6-dimethyl-; CHEMBL448641; SCHEMBL17311322; ZINC13484856; 34883-14-2; KJY
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|
| CAS | NA | |
| PubChem CID | 596811 | |
| ChEMBL ID | CHEMBL448641 |
*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: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.628 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.668 | MDCK Permeability: | 0.00000852 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.542 |
| 30% Bioavailability (F30%): | 0.064 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.337 | Plasma Protein Binding (PPB): | 92.00% |
| Volume Distribution (VD): | 0.63 | Fu: | 5.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.821 | CYP1A2-substrate: | 0.822 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.268 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.617 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.33 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.207 |
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ADMET: Excretion
| Clearance (CL): | 12.239 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.287 |
| Rat Oral Acute Toxicity: | 0.093 | Maximum Recommended Daily Dose: | 0.903 |
| Skin Sensitization: | 0.893 | Carcinogencity: | 0.137 |
| Eye Corrosion: | 0.953 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC005230 |  |
0.595 | D06JGH |  |
0.304 | ||
| ENC002336 |  |
0.595 | D0E9CD |  |
0.271 | ||
| ENC001445 |  |
0.561 | D09EBS |  |
0.242 | ||
| ENC005752 |  |
0.512 | D0N0OU |  |
0.239 | ||
| ENC005368 |  |
0.481 | D05QDC |  |
0.234 | ||
| ENC004248 |  |
0.480 | D0Y7PG |  |
0.232 | ||
| ENC005422 |  |
0.464 | D06GIP |  |
0.224 | ||
| ENC004249 |  |
0.460 | D0V9EN |  |
0.222 | ||
| ENC002285 |  |
0.432 | D0J1VY |  |
0.219 | ||
| ENC004247 |  |
0.426 | D0FA2O |  |
0.219 | ||