NPs Basic Information
|
Name |
ethyl 2,4-dihydroxy-6-(8-hydroxyheptyl)benzoate
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
ethyl2,4-dihydroxy-6-(7-hydroxyheptyl)benzoate
|
|
| SMILES |
CCOC(=O)c1c(O)cc(O)cc1CCCCCCCO
|
|
| InChI |
InChI=1S/C16H24O5/c1-2-21-16(20)15-12(10-13(18)11-14(15)19)8-6-4-3-5-7-9-17/h10-11,17-19H,2-9H2,1H3
|
|
| InChIKey |
QZCXQNCGBVCBLN-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 296.36 | ALogp: | 2.8 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.79 | MDCK Permeability: | 0.00003160 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.475 | Plasma Protein Binding (PPB): | 93.83% |
| Volume Distribution (VD): | 0.721 | Fu: | 5.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.242 |
| CYP2C19-inhibitor: | 0.791 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.546 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.87 | CYP2D6-substrate: | 0.123 |
| CYP3A4-inhibitor: | 0.549 | CYP3A4-substrate: | 0.09 |
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ADMET: Excretion
| Clearance (CL): | 11.875 | Half-life (T1/2): | 0.876 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.179 | AMES Toxicity: | 0.134 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.046 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.198 |
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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 | ||
| ENC003741 |  |
0.806 | D0MM8N |  |
0.319 | ||
| ENC004669 |  |
0.806 | D0G2KD |  |
0.319 | ||
| ENC004818 |  |
0.803 | D07UHS |  |
0.290 | ||
| ENC003972 |  |
0.779 | D0L5YV |  |
0.283 | ||
| ENC004667 |  |
0.761 | D0E4WR |  |
0.274 | ||
| ENC003027 |  |
0.676 | D0Z5BC |  |
0.270 | ||
| ENC004673 |  |
0.658 | D0Y6KO |  |
0.268 | ||
| ENC004671 |  |
0.620 | D0P1RL |  |
0.265 | ||
| ENC004665 |  |
0.620 | D04VKS |  |
0.259 | ||
| ENC002935 |  |
0.592 | D05PHH |  |
0.258 | ||