NPs Basic Information
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Name |
Ethyl Linoleate
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| Molecular Formula | C20H36O2 | |
| IUPAC Name* |
ethyl (9Z,12Z)-octadeca-9,12-dienoate
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|
| SMILES |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC
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|
| InChI |
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-
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|
| InChIKey |
FMMOOAYVCKXGMF-MURFETPASA-N
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|
| Synonyms |
ETHYL LINOLEATE; 544-35-4; Linoleic acid ethyl ester; Mandenol; Ethyl linolate; ethyl (9Z,12Z)-octadeca-9,12-dienoate; Linoleic acid, ethyl ester; Ethyl cis,cis-9,12-octadecadienoate; Ethyl linoleate [JAN]; 9,12-Octadecadienoic acid (Z,Z)-, ethyl ester; 9,12-Octadecadienoic acid (9Z,12Z)-, ethyl ester; NSC-50447; MJ2YTT4J8M; Ethyl (Z,Z)-9,12-Octadecadienoate; 9,12-Octadecadienoic acid ethyl ester; CHEBI:31572; (9Z,12Z)-Ethyl octadeca-9,12-dienoate; Ethyl linoleate (JAN); DSSTox_CID_26820; DSSTox_RID_81932; DSSTox_GSID_46820; CAS-6114-21-2; Ethyl linoleate, pure; UNII-MJ2YTT4J8M; NCGC00181039-01; Linoleic acid ethyl; EINECS 208-868-4; MFCD00009535; NSC 50447; 9,Z)-, ethyl ester; EC 208-868-4; Ethyl linoleate, >=99%; SCHEMBL81540; ETHYL LINOLEATE [MI]; Ethyl cis,12-octadecadienoate; ETHYL LINOLEATE [INCI]; QSPL 206; CHEMBL2106238; DTXSID1060269; ETHYL LINOLEATE [USP-RS]; ETHYL LINOLEATE [WHO-DD]; ethyl (9Z,12Z)-octadecadienoate; HMS3650O09; NSC50447; ZINC4474575; Ethyl linoleate, analytical standard; Tox21_112687; AKOS015843230; Tox21_112687_1; CS-W014528; HY-W013812; NCGC00181039-02; 9,12,Octadececadienoic acid, ethyl ester; AC-33781; AS-63462; Ethyl linoleate, technical, >=65% (GC); DB-003652; Ethyl (9Z,12Z)-9,12-octadecadienoate #; L0055; L0135; cis-9,cis-12-Octadecadienoic acid ethyl ester; D01590; D91254; Fmoc-(S)-3-Amino-3-(2-naphthyl)-propionicacid; SR-01000946817; SR-01000946817-1; Q27104200; Ethyl linoleate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 544-35-4 | |
| PubChem CID | 5282184 | |
| ChEMBL ID | CHEMBL2106238 |
*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: | 308.5 | ALogp: | 7.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.2 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.852 | MDCK Permeability: | 0.00005840 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.487 | Plasma Protein Binding (PPB): | 98.51% |
| Volume Distribution (VD): | 2.809 | Fu: | 1.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.586 | CYP1A2-substrate: | 0.292 |
| CYP2C19-inhibitor: | 0.556 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.483 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.635 | CYP2D6-substrate: | 0.844 |
| CYP3A4-inhibitor: | 0.775 | CYP3A4-substrate: | 0.123 |
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ADMET: Excretion
| Clearance (CL): | 4.687 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.351 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.183 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.216 |
| Eye Corrosion: | 0.583 | Eye Irritation: | 0.776 |
| Respiratory Toxicity: | 0.644 |
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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 | ||
| ENC001605 |  |
0.836 | D0O1TC |  |
0.658 | ||
| ENC001660 |  |
0.836 | D0OR6A |  |
0.582 | ||
| ENC001845 |  |
0.833 | D0UE9X |  |
0.579 | ||
| ENC001711 |  |
0.792 | D0O1PH |  |
0.536 | ||
| ENC001714 |  |
0.792 | D0G2MW |  |
0.451 | ||
| ENC001670 |  |
0.775 | D0H2YX |  |
0.377 | ||
| ENC001679 |  |
0.775 | D00MLW |  |
0.374 | ||
| ENC001584 |  |
0.765 | D0G2KD |  |
0.374 | ||
| ENC001535 |  |
0.765 | D07ILQ |  |
0.367 | ||
| ENC001920 |  |
0.765 | D09SRR |  |
0.353 | ||