NPs Basic Information
|
Name |
(Z)-9-Hexadecenoic acid, methyl ester
|
| Molecular Formula | C16H30O2 | |
| IUPAC Name* |
methyl (Z)-pentadec-8-enoate
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|
| SMILES |
CCCCCC/C=C\CCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3/b9-8-
|
|
| InChIKey |
MRBKPSJRLSTYOZ-HJWRWDBZSA-N
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|
| Synonyms |
(Z)-9-Hexadecenoic acid, methyl ester; methyl (Z)-pentadec-8-enoate
|
|
| CAS | NA | |
| PubChem CID | 5352982 | |
| 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: | 254.41 | ALogp: | 6.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.266 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00002890 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 96.82% |
| Volume Distribution (VD): | 1.995 | Fu: | 2.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.865 | CYP1A2-substrate: | 0.572 |
| CYP2C19-inhibitor: | 0.553 | CYP2C19-substrate: | 0.277 |
| CYP2C9-inhibitor: | 0.429 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.269 | CYP2D6-substrate: | 0.44 |
| CYP3A4-inhibitor: | 0.653 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 5.748 | Half-life (T1/2): | 0.872 |
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ADMET: Toxicity
| hERG Blockers: | 0.184 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.174 |
| Eye Corrosion: | 0.86 | Eye Irritation: | 0.886 |
| Respiratory Toxicity: | 0.817 |
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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 |  |
0.944 | D0O1PH |  |
0.581 | ||
| ENC001680 |  |
0.850 | D0O1TC |  |
0.562 | ||
| ENC001657 |  |
0.850 | D0OR6A |  |
0.500 | ||
| ENC000572 |  |
0.850 | D0UE9X |  |
0.500 | ||
| ENC001688 |  |
0.850 | D09ANG |  |
0.420 | ||
| ENC001540 |  |
0.850 | D0H2YX |  |
0.411 | ||
| ENC001605 |  |
0.850 | D0Z5BC |  |
0.403 | ||
| ENC001682 |  |
0.850 | D05ATI |  |
0.400 | ||
| ENC001660 |  |
0.850 | D0XN8C |  |
0.392 | ||
| ENC001762 |  |
0.790 | D07ILQ |  |
0.388 | ||