NPs Basic Information
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Name |
(10E,12Z)-10,12-Octadecadienoic acid methyl ester
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| Molecular Formula | C19H34O2 | |
| IUPAC Name* |
methyl (10E,12Z)-octadeca-10,12-dienoate
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| SMILES |
CCCCC/C=C\C=C\CCCCCCCCC(=O)OC
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| InChI |
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+
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| InChIKey |
KMXSXYSNZMSDFK-UQGDGPGGSA-N
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| Synonyms |
21870-97-3; methyl (10E,12Z)-octadeca-10,12-dienoate; (10E,12Z)-10,12-Octadecadienoic acid methyl ester; A64XK94MSS; T10,C12-cla methyl ester; Methyl linoleate, (10E,12Z)-; Methyl 10-trans-12-cis-linoleate; 10-trans-12-cis-octadecadienoic acid methyl ester; 10-trans,12-cis-Linoleic acid methyl ester; (10E,12Z)-MethylEster10,12-Octadecadienoate; 10-trans,12-cis-Octadecadienoic acid methyl ester; trans-10-cis-12-Octadecadienoic acid methyl ester; 10,12-Octadecadienoic acid, (10E,12Z)-, methyl ester; NSC707238; methyl 10-trans,12-cis-octadecadienoate; trans-10, methyl ester; UNII-A64XK94MSS; (10E,12Z)-Methyl linoleate; SCHEMBL5670193; CHEMBL2004275; DTXSID401021873; ZINC6010165; methyl-(e,z)-10,12-octadecadienoate; NSC-707238; METHYL-10tr,12c-OCTADECADIENOATE; trans-10,cis-12 Octadecadienoic acid methyl ester
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| CAS | 21870-97-3 | |
| PubChem CID | 5471014 | |
| ChEMBL ID | CHEMBL2004275 |
*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: | 294.5 | ALogp: | 7.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.222 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.586 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.65 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.352 | Plasma Protein Binding (PPB): | 97.30% |
| Volume Distribution (VD): | 1.066 | Fu: | 1.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.901 | CYP1A2-substrate: | 0.351 |
| CYP2C19-inhibitor: | 0.707 | CYP2C19-substrate: | 0.502 |
| CYP2C9-inhibitor: | 0.439 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.789 | CYP2D6-substrate: | 0.267 |
| CYP3A4-inhibitor: | 0.931 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 5.968 | Half-life (T1/2): | 0.416 |
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ADMET: Toxicity
| hERG Blockers: | 0.418 | Human Hepatotoxicity (H-HT): | 0.521 |
| Drug-inuced Liver Injury (DILI): | 0.337 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.518 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.112 |
| Eye Corrosion: | 0.607 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC001435 |  |
0.839 | D0O1PH |  |
0.537 | ||
| ENC001544 |  |
0.800 | D0O1TC |  |
0.519 | ||
| ENC001594 |  |
0.800 | D0OR6A |  |
0.469 | ||
| ENC001595 |  |
0.800 | D0UE9X |  |
0.444 | ||
| ENC001645 |  |
0.790 | D07ILQ |  |
0.395 | ||
| ENC001605 |  |
0.765 | D05ATI |  |
0.390 | ||
| ENC001657 |  |
0.765 | D09ANG |  |
0.381 | ||
| ENC000572 |  |
0.765 | D0H2YX |  |
0.375 | ||
| ENC001682 |  |
0.765 | D0Z5SM |  |
0.373 | ||
| ENC001680 |  |
0.765 | D0Z5BC |  |
0.371 | ||