NPs Basic Information
|
Name |
Methyl vaccenate
|
| Molecular Formula | C19H36O2 | |
| IUPAC Name* |
methyl (E)-octadec-11-enoate
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|
| SMILES |
CCCCCC/C=C/CCCCCCCCCC(=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/h8-9H,3-7,10-18H2,1-2H3/b9-8+
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| InChIKey |
PVVODBCDJBGMJL-CMDGGOBGSA-N
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| Synonyms |
Methyl vaccenate; 6198-58-9; trans-11-Octadecenoic acid methyl ester; Methyl (E)-octadec-11-enoate; Methyl trans-11-octadecenoate; Methyl trans-vaccenate; METHYL 11-OCTADECENOATE; TRANS-11-OCTADECENOICACIDMETHYLESTER; 11-Octadecenoic acid, methyl ester; methyl (11E)-octadec-11-enoate; 6O9MGA9PP2; 52380-33-3; delta 11 trans Octadecenoic acid methyl ester; methyl octadec-11-enoate; UNII-6O9MGA9PP2; 11-octadecenoic acid methyl ester; EINECS 217-714-5; EINECS 228-251-3; Methyl transvaccenate; MFCD00064484; trans-VACCENIC ACID METHYL ESTER; trans-Methyl vaccenate; SCHEMBL123510; SCHEMBL123511; (E)-methyl octadec-11-enoate; (E)-Vaccenic acid methyl ester; trans-Vaccenic acid, methyl ester; DTXSID301316726; VACCENIC ACID, METHYL ESTER; Methyl (11E)-11-octadecenoate #; Octadec-11-enoic acid, methyl ester; STL451001; AKOS037645762; ZINC100173966; VACCENIC ACID METHYL ESTER [MI]; AS-63233; M2309; 11-OCTADECENOIC ACID, METHYL ESTER, (E)-; Q27265228; TRANS-.DELTA.11-OCTADECENIC ACID METHYL ESTER; Methyl trans-vaccenate, >=99% (capillary GC), liquid; trans-11-Octadecenoic acid-methyl ester 10 microg/mL in Cyclohexane
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|
| CAS | 6198-58-9 | |
| PubChem CID | 5364432 | |
| 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: | -4.778 | MDCK Permeability: | 0.00002330 |
| 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): | 0.429 | Plasma Protein Binding (PPB): | 99.22% |
| Volume Distribution (VD): | 3.858 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.554 | CYP1A2-substrate: | 0.203 |
| CYP2C19-inhibitor: | 0.453 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.273 | CYP2C9-substrate: | 0.966 |
| CYP2D6-inhibitor: | 0.491 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.55 | CYP3A4-substrate: | 0.06 |
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ADMET: Excretion
| Clearance (CL): | 3.469 | Half-life (T1/2): | 0.485 |
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ADMET: Toxicity
| hERG Blockers: | 0.248 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.105 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.923 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.838 |
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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 | ||
| ENC001688 |  |
1.000 | D0O1PH |  |
0.703 | ||
| ENC001687 |  |
0.935 | D0O1TC |  |
0.519 | ||
| ENC001627 |  |
0.909 | D07ILQ |  |
0.500 | ||
| ENC001435 |  |
0.900 | D0OR6A |  |
0.469 | ||
| ENC001714 |  |
0.853 | D0Z5SM |  |
0.462 | ||
| ENC001645 |  |
0.850 | D05ATI |  |
0.446 | ||
| ENC001670 |  |
0.836 | D0UE9X |  |
0.444 | ||
| ENC001678 |  |
0.833 | D00FGR |  |
0.392 | ||
| ENC001699 |  |
0.800 | D0H2YX |  |
0.388 | ||
| ENC001555 |  |
0.800 | D00MLW |  |
0.385 | ||