NPs Basic Information
|
Name |
Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate
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| Molecular Formula | C16H28O3 | |
| IUPAC Name* |
[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate
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|
| SMILES |
CC(=O)OCCCCCCCCCC/C=C\C1CO1
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|
| InChI |
InChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10-
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|
| InChIKey |
SSNSHVODQWMOJI-BENRWUELSA-N
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|
| Synonyms |
Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate; DTXSID001016270; (11Z)-12-(2-Oxiranyl)-11-dodecenyl acetate #; (11Z)-12-(2-Oxiranyl)-11-dodecen-1-yl acetate; 863489-15-0
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|
| CAS | 863489-15-0 | |
| PubChem CID | 5363633 | |
| 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: | 268.39 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.224 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.786 | MDCK Permeability: | 0.00003840 |
| Pgp-inhibitor: | 0.127 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 87.57% |
| Volume Distribution (VD): | 1.18 | Fu: | 10.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.688 | CYP1A2-substrate: | 0.555 |
| CYP2C19-inhibitor: | 0.618 | CYP2C19-substrate: | 0.16 |
| CYP2C9-inhibitor: | 0.371 | CYP2C9-substrate: | 0.498 |
| CYP2D6-inhibitor: | 0.066 | CYP2D6-substrate: | 0.187 |
| CYP3A4-inhibitor: | 0.338 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 3.247 | Half-life (T1/2): | 0.716 |
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ADMET: Toxicity
| hERG Blockers: | 0.167 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.349 | AMES Toxicity: | 0.637 |
| Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.442 |
| Eye Corrosion: | 0.401 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.381 |
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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 | ||
| ENC000494 |  |
0.627 | D05ATI |  |
0.403 | ||
| ENC001152 |  |
0.615 | D0O1PH |  |
0.395 | ||
| ENC001205 |  |
0.576 | D0Z5SM |  |
0.367 | ||
| ENC000625 |  |
0.576 | D0Z5BC |  |
0.364 | ||
| ENC001667 |  |
0.529 | D07ILQ |  |
0.326 | ||
| ENC001671 |  |
0.529 | D05QNO |  |
0.325 | ||
| ENC001648 |  |
0.500 | D0Y8DP |  |
0.319 | ||
| ENC000424 |  |
0.500 | D03JSJ |  |
0.316 | ||
| ENC001644 |  |
0.492 | D0O1TC |  |
0.315 | ||
| ENC001257 |  |
0.478 | D03ZJE |  |
0.299 | ||