NPs Basic Information
|
Name |
E-15-Heptadecenal
|
| Molecular Formula | C17H32O | |
| IUPAC Name* |
(E)-heptadec-15-enal
|
|
| SMILES |
C/C=C/CCCCCCCCCCCCCC=O
|
|
| InChI |
InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-3,17H,4-16H2,1H3/b3-2+
|
|
| InChIKey |
TWWSXAKLFHYWQT-NSCUHMNNSA-N
|
|
| Synonyms |
E-15-Heptadecenal; (15E)-15-Heptadecenal #
|
|
| CAS | NA | |
| PubChem CID | 5363097 | |
| 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: | 252.4 | ALogp: | 6.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.212 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.851 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.819 | Plasma Protein Binding (PPB): | 98.11% |
| Volume Distribution (VD): | 5.279 | Fu: | 1.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.336 | CYP1A2-substrate: | 0.196 |
| CYP2C19-inhibitor: | 0.396 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.188 | CYP2C9-substrate: | 0.955 |
| CYP2D6-inhibitor: | 0.499 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.313 | CYP3A4-substrate: | 0.049 |
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ADMET: Excretion
| Clearance (CL): | 3.567 | Half-life (T1/2): | 0.166 |
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ADMET: Toxicity
| hERG Blockers: | 0.179 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.204 |
| Skin Sensitization: | 0.98 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.955 |
| Respiratory Toxicity: | 0.968 |
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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 | ||
| ENC001666 |  |
0.942 | D0O1PH |  |
0.494 | ||
| ENC001686 |  |
0.726 | D0Z5SM |  |
0.493 | ||
| ENC000607 |  |
0.696 | D07ILQ |  |
0.455 | ||
| ENC001694 |  |
0.629 | D05ATI |  |
0.414 | ||
| ENC001713 |  |
0.621 | D00AOJ |  |
0.400 | ||
| ENC001644 |  |
0.614 | D00FGR |  |
0.380 | ||
| ENC000425 |  |
0.607 | D0O1TC |  |
0.369 | ||
| ENC001590 |  |
0.603 | D0P1RL |  |
0.367 | ||
| ENC001681 |  |
0.597 | D05QNO |  |
0.333 | ||
| ENC001692 |  |
0.594 | D0Z5BC |  |
0.333 | ||