NPs Basic Information
|
Name |
9-Octadecenoic acid, ethyl ester
|
| Molecular Formula | C20H38O2 | |
| IUPAC Name* |
ethyl (E)-octadec-9-enoate
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|
| SMILES |
CCCCCCCC/C=C/CCCCCCCC(=O)OCC
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|
| InChI |
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+
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|
| InChIKey |
LVGKNOAMLMIIKO-VAWYXSNFSA-N
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|
| Synonyms |
6114-18-7; 9-Octadecenoic acid, ethyl ester; Ethyl elaidate; Elaidic acid ethyl ester; ethyl (E)-octadec-9-enoate; ethyl (9E)-octadec-9-enoate; ethyl octadec-9-enoate; (E)-ethyl octadec-9-enoate; Oleic acid ethyl ester; (E)-9-Octadecenoic acid ethyl ester; Ethyl 9-octadecenoate; delta 9 trans-Octadecenoic acid ethyl ester; ELAIDICACIDETHYLESTER; Ethyl Z-9-octadecenoate; EINECS 228-082-5; 9-Octadecenoic acid, ethyl ester, (E)-; starbld0002556; SCHEMBL2798; Ethyl (9E)-9-octadecenoate; Ethyl (9Z)-9-octadecenoate; SCHEMBL874561; QSPL 075; 9-Octadecenoic acid ethyl ester; Elaidic acid ethyl ester, liquid; FEMA 2450; DTXSID00110052; CHEBI:180949; 6512-99-8; LMFA07010880; ZINC59868199; (E)-9-Octadeccenoic acid ethy ester; trans-9-Octadecenoic acid ethyl ester; AKOS015901517; (9E)-9-Octadecenoic Acid Ethyl Ester; LS-14830; D91817; EN300-21687478; J-002605; Q63409543
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|
| CAS | 6114-18-7 | |
| PubChem CID | 5364430 | |
| 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: | 310.5 | 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: | 22 | QED Weighted: | 0.184 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.784 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.662 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 99.41% |
| Volume Distribution (VD): | 3.673 | Fu: | 0.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.534 | CYP1A2-substrate: | 0.187 |
| CYP2C19-inhibitor: | 0.47 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.297 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.532 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.063 |
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ADMET: Excretion
| Clearance (CL): | 3.231 | Half-life (T1/2): | 0.41 |
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ADMET: Toxicity
| hERG Blockers: | 0.22 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.066 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.941 | Eye Irritation: | 0.947 |
| Respiratory Toxicity: | 0.824 |
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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 | ||
| ENC001670 |  |
1.000 | D0O1PH |  |
0.697 | ||
| ENC001688 |  |
0.836 | D0O1TC |  |
0.500 | ||
| ENC001627 |  |
0.792 | D07ILQ |  |
0.500 | ||
| ENC001643 |  |
0.784 | D0OR6A |  |
0.455 | ||
| ENC001648 |  |
0.784 | D0Z5SM |  |
0.444 | ||
| ENC001687 |  |
0.783 | D05ATI |  |
0.429 | ||
| ENC001583 |  |
0.775 | D0UE9X |  |
0.429 | ||
| ENC001699 |  |
0.765 | D00MLW |  |
0.427 | ||
| ENC001602 |  |
0.765 | D00FGR |  |
0.394 | ||
| ENC001555 |  |
0.765 | D0G2KD |  |
0.389 | ||