NPs Basic Information
|
Name |
2-Hydroxy-6-(6-hydroxyhept-1-enyl)benzaldehyde
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
2-hydroxy-6-(6-hydroxyhept-1-enyl)benzaldehyde
|
|
| SMILES |
CC(CCCC=CC1=C(C(=CC=C1)O)C=O)O
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|
| InChI |
InChI=1S/C14H18O3/c1-11(16)6-3-2-4-7-12-8-5-9-14(17)13(12)10-15/h4-5,7-11,16-17H,2-3,6H2,1H3
|
|
| InChIKey |
IXCJIFVAQRHSSH-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | 139583224 | |
| 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: | 234.29 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.584 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.42 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.73 | Plasma Protein Binding (PPB): | 89.95% |
| Volume Distribution (VD): | 2.047 | Fu: | 8.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.831 | CYP1A2-substrate: | 0.226 |
| CYP2C19-inhibitor: | 0.483 | CYP2C19-substrate: | 0.32 |
| CYP2C9-inhibitor: | 0.177 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.201 | CYP2D6-substrate: | 0.674 |
| CYP3A4-inhibitor: | 0.166 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 11.851 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.286 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.206 |
| Skin Sensitization: | 0.917 | Carcinogencity: | 0.557 |
| Eye Corrosion: | 0.339 | Eye Irritation: | 0.969 |
| Respiratory Toxicity: | 0.839 |
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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 | ||
| ENC005508 |  |
0.581 | D0U5CE |  |
0.286 | ||
| ENC005354 |  |
0.579 | D03LGG |  |
0.286 | ||
| ENC005352 |  |
0.574 | D0E9CD |  |
0.262 | ||
| ENC004381 |  |
0.484 | D04EYC |  |
0.254 | ||
| ENC004301 |  |
0.475 | D0O6IU |  |
0.250 | ||
| ENC005507 |  |
0.429 | D0I8FI |  |
0.243 | ||
| ENC003327 |  |
0.427 | D04PHC |  |
0.242 | ||
| ENC004380 |  |
0.426 | D0V9EN |  |
0.242 | ||
| ENC002694 |  |
0.407 | D0A8XN |  |
0.239 | ||
| ENC002573 |  |
0.406 | D07MOX |  |
0.234 | ||