NPs Basic Information
|
Name |
(R,2E,4E)-6-((2S,5R)-5-ethyltetrahydrofuran-2-yl)-6-hydroxy-4-methylhexa-2,4-dienoic acid
|
| Molecular Formula | C13H20O4 | |
| IUPAC Name* |
6-(5-ethyloxolan-2-yl)-6-hydroxy-4-methylhexa-2,4-dienoicacid
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|
| SMILES |
CCC1CCC(C(O)C=C(C)C=CC(=O)O)O1
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|
| InChI |
InChI=1S/C13H20O4/c1-3-10-5-6-12(17-10)11(14)8-9(2)4-7-13(15)16/h4,7-8,10-12,14H,3,5-6H2,1-2H3,(H,15,16)/b7-4+,9-8+/t10-,11-,12+/m1/s1
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|
| InChIKey |
YFXWKMSVPOOXOT-KLQIFJBCSA-N
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|
| 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: | 240.3 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.572 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.973 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.157 | Plasma Protein Binding (PPB): | 79.13% |
| Volume Distribution (VD): | 0.264 | Fu: | 12.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.194 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.586 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.348 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 5.843 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.506 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.8 |
| Skin Sensitization: | 0.689 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.579 | Eye Irritation: | 0.379 |
| Respiratory Toxicity: | 0.396 |
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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 | ||
| ENC006058 |  |
1.000 | D0N3NO |  |
0.212 | ||
| ENC005743 |  |
0.410 | D02DGU |  |
0.207 | ||
| ENC005742 |  |
0.407 | D0G3PI |  |
0.207 | ||
| ENC004075 |  |
0.348 | D00DKK |  |
0.207 | ||
| ENC001164 |  |
0.333 | D0FG6M |  |
0.202 | ||
| ENC003005 |  |
0.277 | D0V0IX |  |
0.196 | ||
| ENC001095 |  |
0.269 | D09MPU |  |
0.188 | ||
| ENC003384 |  |
0.268 | D05HXX |  |
0.188 | ||
| ENC003852 |  |
0.263 | D0S8LV |  |
0.187 | ||
| ENC005835 |  |
0.258 | D0I0EG |  |
0.186 | ||