NPs Basic Information
|
Name |
Ethyl 24-dihydroxy-6-(8-oxononyl)benzoate
|
| Molecular Formula | C18H26O5 | |
| IUPAC Name* |
ethyl 2,4-dihydroxy-6-(8-oxononyl)benzoate
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|
| SMILES |
CCOC(=O)C1=C(C=C(C=C1O)O)CCCCCCCC(=O)C
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|
| InChI |
InChI=1S/C18H26O5/c1-3-23-18(22)17-14(11-15(20)12-16(17)21)10-8-6-4-5-7-9-13(2)19/h11-12,20-21H,3-10H2,1-2H3
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|
| InChIKey |
AQVKNNMLIURTTI-UHFFFAOYSA-N
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|
| Synonyms |
Ethyl 24-dihydroxy-6-(8-oxononyl)benzoate; ethyl 2,4-dihydroxy-6-(8-oxononyl)benzoate
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|
| CAS | NA | |
| PubChem CID | 139591594 | |
| 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: | 322.4 | ALogp: | 4.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.812 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.88 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 97.69% |
| Volume Distribution (VD): | 0.538 | Fu: | 1.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.605 |
| CYP2C19-inhibitor: | 0.924 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.694 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.927 | CYP2D6-substrate: | 0.547 |
| CYP3A4-inhibitor: | 0.573 | CYP3A4-substrate: | 0.099 |
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ADMET: Excretion
| Clearance (CL): | 11.733 | Half-life (T1/2): | 0.863 |
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ADMET: Toxicity
| hERG Blockers: | 0.088 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.198 | AMES Toxicity: | 0.107 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.118 |
| Skin Sensitization: | 0.765 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.047 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.151 |
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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 | ||
| ENC004670 |  |
0.779 | D0G2KD |  |
0.344 | ||
| ENC004818 |  |
0.771 | D0E4WR |  |
0.342 | ||
| ENC003741 |  |
0.750 | D05PHH |  |
0.309 | ||
| ENC004669 |  |
0.750 | D0Z5BC |  |
0.286 | ||
| ENC004671 |  |
0.714 | D03ZJE |  |
0.284 | ||
| ENC002055 |  |
0.636 | D0AY9Q |  |
0.280 | ||
| ENC003027 |  |
0.633 | D0MM8N |  |
0.277 | ||
| ENC004667 |  |
0.618 | D0UU9Y |  |
0.268 | ||
| ENC004673 |  |
0.617 | D0Y6KO |  |
0.267 | ||
| ENC004672 |  |
0.609 | D0K8CI |  |
0.264 | ||