NPs Basic Information
|
Name |
(Z)-3,7,11-Trimethyldodec-2-enoic acid, methyl ester
|
| Molecular Formula | C16H30O2 | |
| IUPAC Name* |
methyl (Z)-3,7,11-trimethyldodec-2-enoate
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|
| SMILES |
CC(C)CCCC(C)CCC/C(=C\C(=O)OC)/C
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|
| InChI |
InChI=1S/C16H30O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h12-14H,6-11H2,1-5H3/b15-12-
|
|
| InChIKey |
VMWXOXCIPIMPLA-QINSGFPZSA-N
|
|
| Synonyms |
(Z)-3,7,11-Trimethyldodec-2-enoic acid, methyl ester
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|
| CAS | NA | |
| PubChem CID | 6421673 | |
| 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: | 6.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.419 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.404 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.645 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.929 |
| 30% Bioavailability (F30%): | 0.884 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.411 | Plasma Protein Binding (PPB): | 97.62% |
| Volume Distribution (VD): | 1.904 | Fu: | 2.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.776 | CYP1A2-substrate: | 0.635 |
| CYP2C19-inhibitor: | 0.802 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.934 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.182 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.542 | CYP3A4-substrate: | 0.215 |
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ADMET: Excretion
| Clearance (CL): | 3.405 | Half-life (T1/2): | 0.37 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.238 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.93 | Eye Irritation: | 0.885 |
| Respiratory Toxicity: | 0.583 |
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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 | ||
| ENC000815 |  |
0.667 | D00FSV |  |
0.350 | ||
| ENC001286 |  |
0.571 | D0ZI4H |  |
0.257 | ||
| ENC001412 |  |
0.548 | D03LGY |  |
0.232 | ||
| ENC001818 |  |
0.548 | D03JSJ |  |
0.231 | ||
| ENC001722 |  |
0.522 | D0U5CE |  |
0.225 | ||
| ENC000536 |  |
0.492 | D03LGG |  |
0.225 | ||
| ENC000622 |  |
0.492 | D04MWJ |  |
0.210 | ||
| ENC000537 |  |
0.468 | D0D9NY |  |
0.207 | ||
| ENC000354 |  |
0.457 | D00WUF |  |
0.206 | ||
| ENC000766 |  |
0.446 | D0X4FM |  |
0.206 | ||