NPs Basic Information
|
Name |
13-Tetradecen-1-ol acetate
|
| Molecular Formula | C16H30O2 | |
| IUPAC Name* |
tetradec-13-enyl acetate
|
|
| SMILES |
CC(=O)OCCCCCCCCCCCCC=C
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|
| InChI |
InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3
|
|
| InChIKey |
DZXBZPMJYIXTTI-UHFFFAOYSA-N
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|
| Synonyms |
13-Tetradecen-1-ol acetate; 13-Tetradecenyl acetate; 13-Tetradecenyl acetate #; 13-Tetradecen-1-yl acetate; 56221-91-1; SCHEMBL8463541; DTXSID10873080; Acetic acid (13-tetradecenyl) ester
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|
| CAS | 56221-91-1 | |
| PubChem CID | 521718 | |
| 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: | 6.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.251 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.729 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.05 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.844 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 95.98% |
| Volume Distribution (VD): | 1.4 | Fu: | 4.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.862 | CYP1A2-substrate: | 0.185 |
| CYP2C19-inhibitor: | 0.609 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.327 | CYP2C9-substrate: | 0.852 |
| CYP2D6-inhibitor: | 0.176 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.675 | CYP3A4-substrate: | 0.107 |
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ADMET: Excretion
| Clearance (CL): | 3.131 | Half-life (T1/2): | 0.236 |
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ADMET: Toxicity
| hERG Blockers: | 0.119 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.153 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.166 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.659 |
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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 | ||
| ENC000625 |  |
0.765 | D0Z5BC |  |
0.500 | ||
| ENC000573 |  |
0.709 | D0Z5SM |  |
0.500 | ||
| ENC000425 |  |
0.672 | D05ATI |  |
0.485 | ||
| ENC000424 |  |
0.662 | D07ILQ |  |
0.442 | ||
| ENC000494 |  |
0.661 | D0O1PH |  |
0.427 | ||
| ENC000475 |  |
0.655 | D0P1RL |  |
0.386 | ||
| ENC000557 |  |
0.639 | D00FGR |  |
0.385 | ||
| ENC001675 |  |
0.615 | D00AOJ |  |
0.356 | ||
| ENC000283 |  |
0.609 | D05QNO |  |
0.338 | ||
| ENC001205 |  |
0.607 | D0Y8DP |  |
0.333 | ||