NPs Basic Information
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Name |
cis-13-Eicosenoic acid methyl ester
|
| Molecular Formula | C21H40O2 | |
| IUPAC Name* |
methyl (Z)-icos-13-enoate
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|
| SMILES |
CCCCCC/C=C\CCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-9H,3-7,10-20H2,1-2H3/b9-8-
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|
| InChIKey |
XQXARCJTXXEQEX-HJWRWDBZSA-N
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|
| Synonyms |
cis-13-Eicosenoic acid methyl ester; 69120-02-1; ZINC100173942; (13Z)-13-Icosenoic acid methyl ester; cis-13-Eicosenoic acid methyl ester, ~99% (capillary GC), liquid
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|
| CAS | NA | |
| PubChem CID | 14122961 | |
| 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: | 324.5 | ALogp: | 8.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.165 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.983 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.167 | Plasma Protein Binding (PPB): | 98.53% |
| Volume Distribution (VD): | 3.468 | Fu: | 1.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.236 | CYP1A2-substrate: | 0.204 |
| CYP2C19-inhibitor: | 0.333 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.155 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.461 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.53 | CYP3A4-substrate: | 0.066 |
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ADMET: Excretion
| Clearance (CL): | 4.453 | Half-life (T1/2): | 0.651 |
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ADMET: Toxicity
| hERG Blockers: | 0.4 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.077 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.966 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.779 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.913 |
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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 | ||
| ENC001627 |  |
1.000 | D0O1PH |  |
0.692 | ||
| ENC001678 |  |
0.917 | D07ILQ |  |
0.575 | ||
| ENC001688 |  |
0.909 | D0O1TC |  |
0.483 | ||
| ENC001687 |  |
0.881 | D0Z5SM |  |
0.481 | ||
| ENC001435 |  |
0.818 | D00FGR |  |
0.454 | ||
| ENC001593 |  |
0.817 | D00AOJ |  |
0.446 | ||
| ENC001670 |  |
0.792 | D0OR6A |  |
0.441 | ||
| ENC001714 |  |
0.784 | D05ATI |  |
0.430 | ||
| ENC001645 |  |
0.773 | D0UE9X |  |
0.414 | ||
| ENC001706 |  |
0.771 | D00MLW |  |
0.389 | ||