NPs Basic Information
|
Name |
Ethyl oleate
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| Molecular Formula | C20H38O2 | |
| IUPAC Name* |
ethyl (Z)-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-QXMHVHEDSA-N
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| Synonyms |
Ethyl oleate; 111-62-6; ethyl (Z)-octadec-9-enoate; Oleic acid, ethyl ester; Ethyl cis-9-octadecenoate; Oleic acid ethyl ester; 9-Octadecenoic acid (Z)-, ethyl ester; ETHYLOLEATE; FEMA No. 2450; Ethyl oleate [NF]; MFCD00009579; NSC-229428; ethyl (9Z)-octadec-9-enoate; CHEBI:84940; (Z)-9-Octadecenoic acid ethyl ester; Ethyl oleate (NF); Z2Z439864Y; ethyl octadec-9-enoate; 9-Octadecenoic acid, (Z)-, ethyl ester; Ethyl 9-octadecenoate; 85049-36-1; Ethyl Z-9-octadecenoate; Ethyl oleate (natural); Ethyl 9-octadecenoate, (Z)-; Oleic acid ethyl; UNII-Z2Z439864Y; Ethyl Oleate, NF; EINECS 203-889-5; NSC 229428; Ethyl oleate, 98%; Oleic acid-ethyl ester; 9-Octadecenoic acid (9Z)-, ethyl ester; AI3-00657; ethyl (9Z)-octadecenoate; ETHYL OLEATE [II]; ETHYL OLEATE [FCC]; SCHEMBL2797; DSSTox_CID_27633; DSSTox_RID_82464; ETHYL OLEATE [FHFI]; DSSTox_GSID_47633; ETHYL OLEATE [MART.]; ETHYL OLEATE [USP-RS]; CHEMBL2106289; DTXSID3047633; Ethyl (9Z)-9-octadecenoate #; Ethyl oleate, natural, >=85%; Ethyl oleate, analytical standard; HMS3650O15; ETHYL OLEATE [EP IMPURITY]; ETHYL OLEATE [EP MONOGRAPH]; HY-N7103; ZINC8214560; cis-9-Octadecenoic Acid ethyl ester; Tox21_303521; Ethyl oleate, technical grade, 70%; NSC229428; s5367; AKOS025117011; CCG-267586; CS-W009922; (Z)-Octadec-9-enoic Acid Ethyl Ester; NCGC00257457-01; AC-33783; CAS-111-62-6; Ethyl oleate, tested according to Ph.Eur.; O0054; O0143; Ethyl oleate, Vetec(TM) reagent grade, 98%; D04090; EN300-1724742; A894703; SR-01000946820; Q6578680; SR-01000946820-1; Z2315574852; Ethyl oleate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 111-62-6 | |
| PubChem CID | 5363269 | |
| ChEMBL ID | CHEMBL2106289 |
*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: | -4.838 | MDCK Permeability: | 0.00002690 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.126 | Plasma Protein Binding (PPB): | 98.47% |
| Volume Distribution (VD): | 2.898 | Fu: | 1.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.373 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.457 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.279 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.498 | CYP2D6-substrate: | 0.175 |
| CYP3A4-inhibitor: | 0.553 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 4.046 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.384 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.963 | Carcinogencity: | 0.086 |
| Eye Corrosion: | 0.89 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.894 |
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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 | ||
| ENC001679 |  |
1.000 | D0O1PH |  |
0.697 | ||
| ENC001540 |  |
0.836 | D0O1TC |  |
0.500 | ||
| ENC001688 |  |
0.836 | D07ILQ |  |
0.500 | ||
| ENC000572 |  |
0.836 | D0OR6A |  |
0.455 | ||
| ENC001682 |  |
0.836 | D0Z5SM |  |
0.444 | ||
| ENC001680 |  |
0.836 | D05ATI |  |
0.429 | ||
| ENC001657 |  |
0.836 | D0UE9X |  |
0.429 | ||
| ENC001627 |  |
0.792 | D00MLW |  |
0.427 | ||
| ENC002275 |  |
0.792 | D00FGR |  |
0.394 | ||
| ENC001643 |  |
0.784 | D0G2KD |  |
0.389 | ||