NPs Basic Information
|
Name |
11-Eicosenoic acid, methyl ester
|
| Molecular Formula | C21H40O2 | |
| IUPAC Name* |
methyl (E)-icos-11-enoate
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|
| SMILES |
CCCCCCCC/C=C/CCCCCCCCCC(=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/h10-11H,3-9,12-20H2,1-2H3/b11-10+
|
|
| InChIKey |
RBKMRGOHCLRTLZ-ZHACJKMWSA-N
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|
| Synonyms |
11-Eicosenoic acid, methyl ester; 69119-90-0; Methyl 11-eicosenoate; 3946-08-5; 11-eicosenoic acid methyl ester; METHYL TRANS-11-EICOSENOATE; Methyl cis-icos-11-enoate; Methyl (11E)-11-icosenoate; SCHEMBL2189519; 11-Icosenoic acid methyl ester; Methyl (11E)-11-eicosenoate; DTXSID701346307; Methyl (11E)-11-icosenoate #; EINECS 219-226-8; ZINC85530227; trans-11-Eicosenoic acid methyl ester; J-015264; Q63399176
|
|
| CAS | 2390-09-2 | |
| PubChem CID | 5319603 | |
| 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: | -4.885 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.886 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.148 | Plasma Protein Binding (PPB): | 99.14% |
| Volume Distribution (VD): | 4.269 | Fu: | 0.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.282 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.361 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.165 | CYP2C9-substrate: | 0.97 |
| CYP2D6-inhibitor: | 0.513 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.047 |
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ADMET: Excretion
| Clearance (CL): | 3.457 | Half-life (T1/2): | 0.361 |
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ADMET: Toxicity
| hERG Blockers: | 0.333 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.966 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.919 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.832 |
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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 | ||
| ENC002275 |  |
1.000 | D0O1PH |  |
0.692 | ||
| ENC001678 |  |
0.917 | D07ILQ |  |
0.575 | ||
| ENC001657 |  |
0.909 | D0O1TC |  |
0.483 | ||
| ENC001680 |  |
0.909 | D0Z5SM |  |
0.481 | ||
| ENC001682 |  |
0.909 | D00FGR |  |
0.454 | ||
| ENC001540 |  |
0.909 | D00AOJ |  |
0.446 | ||
| ENC001688 |  |
0.909 | D0OR6A |  |
0.441 | ||
| ENC000572 |  |
0.909 | D05ATI |  |
0.430 | ||
| ENC001687 |  |
0.881 | D0UE9X |  |
0.414 | ||
| ENC001435 |  |
0.818 | D00MLW |  |
0.389 | ||