NPs Basic Information
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Name |
Ethyl 2,4-dihydroxy-6-(8'-hydroxynonyl)benzoate
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| Molecular Formula | C18H28O5 | |
| IUPAC Name* |
ethyl 2,4-dihydroxy-6-[(8S)-8-hydroxynonyl]benzoate
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|
| SMILES |
CCOC(=O)C1=C(C=C(C=C1O)O)CCCCCCC[C@H](C)O
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| InChI |
InChI=1S/C18H28O5/c1-3-23-18(22)17-14(11-15(20)12-16(17)21)10-8-6-4-5-7-9-13(2)19/h11-13,19-21H,3-10H2,1-2H3/t13-/m0/s1
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|
| InChIKey |
LGROJUAGVKMWFB-ZDUSSCGKSA-N
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|
| Synonyms |
ethyl 2,4-dihydroxy-6-(8'-hydroxynonyl)benzoate
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|
| CAS | NA | |
| PubChem CID | 139587389 | |
| 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: | 324.4 | ALogp: | 4.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.442 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.494 | Plasma Protein Binding (PPB): | 96.39% |
| Volume Distribution (VD): | 0.722 | Fu: | 3.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.249 |
| CYP2C19-inhibitor: | 0.901 | CYP2C19-substrate: | 0.095 |
| CYP2C9-inhibitor: | 0.71 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.912 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.519 | CYP3A4-substrate: | 0.086 |
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ADMET: Excretion
| Clearance (CL): | 11.384 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.102 | Human Hepatotoxicity (H-HT): | 0.028 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.127 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.425 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.955 |
| Respiratory Toxicity: | 0.4 |
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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 | ||
| ENC004669 |  |
1.000 | D0G2KD |  |
0.374 | ||
| ENC004673 |  |
0.819 | D0P1RL |  |
0.301 | ||
| ENC004670 |  |
0.806 | D0L5YV |  |
0.282 | ||
| ENC004818 |  |
0.771 | D0D9NY |  |
0.273 | ||
| ENC003972 |  |
0.750 | D0I4DQ |  |
0.269 | ||
| ENC004666 |  |
0.694 | D0Y6KO |  |
0.267 | ||
| ENC004667 |  |
0.685 | D0MM8N |  |
0.265 | ||
| ENC004665 |  |
0.644 | D07UHS |  |
0.263 | ||
| ENC003189 |  |
0.641 | D0E4WR |  |
0.256 | ||
| ENC004668 |  |
0.623 | D0Z5BC |  |
0.253 | ||