NPs Basic Information
|
Name |
i-Propyl 5,9-hexacosadienoate
|
| Molecular Formula | C29H54O2 | |
| IUPAC Name* |
propan-2-yl (5Z,9Z)-hexacosa-5,9-dienoate
|
|
| SMILES |
CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC(C)C
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|
| InChI |
InChI=1S/C29H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(30)31-28(2)3/h19-20,23-24,28H,4-18,21-22,25-27H2,1-3H3/b20-19-,24-23-
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|
| InChIKey |
NNHVVOPTYJWKCB-HSRFISPZSA-N
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|
| Synonyms |
i-Propyl 5,9-hexacosadienoate
|
|
| CAS | NA | |
| PubChem CID | 91697736 | |
| 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: | 434.7 | ALogp: | 11.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 24 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 31 | QED Weighted: | 0.076 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.049 | MDCK Permeability: | 0.00002510 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.933 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 100.40% |
| Volume Distribution (VD): | 4.459 | Fu: | 0.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.161 |
| CYP2C19-inhibitor: | 0.144 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.984 |
| CYP2D6-inhibitor: | 0.142 | CYP2D6-substrate: | 0.032 |
| CYP3A4-inhibitor: | 0.347 | CYP3A4-substrate: | 0.056 |
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ADMET: Excretion
| Clearance (CL): | 3.81 | Half-life (T1/2): | 0.704 |
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ADMET: Toxicity
| hERG Blockers: | 0.587 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.977 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.495 | Eye Irritation: | 0.497 |
| Respiratory Toxicity: | 0.785 |
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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 | ||
| ENC001678 |  |
0.695 | D0O1PH |  |
0.505 | ||
| ENC001553 |  |
0.646 | D00AOJ |  |
0.472 | ||
| ENC001710 |  |
0.646 | D07ILQ |  |
0.461 | ||
| ENC000316 |  |
0.644 | D00FGR |  |
0.439 | ||
| ENC001708 |  |
0.642 | D0O1TC |  |
0.407 | ||
| ENC002275 |  |
0.632 | D0OR6A |  |
0.405 | ||
| ENC001627 |  |
0.632 | D0H2YX |  |
0.398 | ||
| ENC001674 |  |
0.602 | D0Z5SM |  |
0.388 | ||
| ENC001689 |  |
0.596 | D0T9TJ |  |
0.375 | ||
| ENC001593 |  |
0.583 | D00STJ |  |
0.362 | ||