NPs Basic Information
|
Name |
13-Octadecenoic acid, methyl ester
|
| Molecular Formula | C19H36O2 | |
| IUPAC Name* |
methyl (E)-octadec-13-enoate
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|
| SMILES |
CCCC/C=C/CCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3/b7-6+
|
|
| InChIKey |
OPLQDSJPOHPOSZ-VOTSOKGWSA-N
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|
| Synonyms |
13-Octadecenoic acid, methyl ester; trans-methyl 13-octadecenoate; 13-Octadecenoic acid methyl ester; Methyl (13E)-13-octadecenoate #; (E)-13-Octadecenoic acid methyl ester; 56554-47-3
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|
| CAS | NA | |
| PubChem CID | 5364506 | |
| 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: | 296.5 | ALogp: | 7.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.204 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.921 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.426 | Plasma Protein Binding (PPB): | 99.22% |
| Volume Distribution (VD): | 3.854 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.534 | CYP1A2-substrate: | 0.203 |
| CYP2C19-inhibitor: | 0.451 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.269 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.485 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.543 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 3.455 | Half-life (T1/2): | 0.487 |
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ADMET: Toxicity
| hERG Blockers: | 0.248 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.104 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.922 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.836 |
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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 | ||
| ENC001682 |  |
0.935 | D0O1PH |  |
0.658 | ||
| ENC001540 |  |
0.935 | D07ILQ |  |
0.500 | ||
| ENC001680 |  |
0.935 | D0O1TC |  |
0.482 | ||
| ENC000572 |  |
0.935 | D0Z5SM |  |
0.462 | ||
| ENC001688 |  |
0.935 | D05ATI |  |
0.446 | ||
| ENC001657 |  |
0.935 | D0OR6A |  |
0.439 | ||
| ENC001627 |  |
0.881 | D0UE9X |  |
0.410 | ||
| ENC002275 |  |
0.881 | D00FGR |  |
0.392 | ||
| ENC001435 |  |
0.839 | D09ANG |  |
0.381 | ||
| ENC001678 |  |
0.808 | D00AOJ |  |
0.380 | ||