NPs Basic Information
|
Name |
8,11-Eicosadienoic acid, methyl ester
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| Molecular Formula | C21H38O2 | |
| IUPAC Name* |
methyl (8E,11E)-icosa-8,11-dienoate
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| SMILES |
CCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
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| InChI |
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14H,3-9,12,15-20H2,1-2H3/b11-10+,14-13+
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|
| InChIKey |
ZKWFNMCEQQQMRX-IWCZYTNJSA-N
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| Synonyms |
8,11-Eicosadienoic acid, methyl ester; SCHEMBL6849887; 56599-56-5; 8,11-Icosadienoic acid methyl ester; Methyl (8E,11E)-8,11-icosadienoate #
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|
| CAS | NA | |
| PubChem CID | 5365673 | |
| 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: | 322.5 | ALogp: | 8.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.18 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.875 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.893 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.096 | Plasma Protein Binding (PPB): | 100.11% |
| Volume Distribution (VD): | 3.748 | Fu: | 0.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.515 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.47 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.349 | CYP2C9-substrate: | 0.978 |
| CYP2D6-inhibitor: | 0.659 | CYP2D6-substrate: | 0.323 |
| CYP3A4-inhibitor: | 0.68 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 3.328 | Half-life (T1/2): | 0.691 |
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ADMET: Toxicity
| hERG Blockers: | 0.316 | Human Hepatotoxicity (H-HT): | 0.195 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.836 |
| Skin Sensitization: | 0.969 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.913 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.779 |
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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 | ||
| ENC001711 |  |
1.000 | D0O1TC |  |
0.633 | ||
| ENC001660 |  |
0.909 | D0O1PH |  |
0.610 | ||
| ENC001605 |  |
0.909 | D0OR6A |  |
0.564 | ||
| ENC001680 |  |
0.853 | D0UE9X |  |
0.557 | ||
| ENC000572 |  |
0.853 | D07ILQ |  |
0.432 | ||
| ENC001540 |  |
0.853 | D0Z5SM |  |
0.395 | ||
| ENC001688 |  |
0.853 | D05ATI |  |
0.395 | ||
| ENC001682 |  |
0.853 | D0H2YX |  |
0.367 | ||
| ENC001657 |  |
0.853 | D00MLW |  |
0.364 | ||
| ENC001435 |  |
0.818 | D09ANG |  |
0.359 | ||