NPs Basic Information
|
Name |
17-Pentatriacontene
|
| Molecular Formula | C35H70 | |
| IUPAC Name* |
(E)-pentatriacont-17-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3/b35-33+
|
|
| InChIKey |
BLCUZCCTSBVFSV-LAPDZXRHSA-N
|
|
| Synonyms |
17-Pentatriacontene; 6971-40-0; Pentatriacontan-17-ene; (17E)-17-Pentatriacontene; (17E)-17-Pentatriacontene #; DTXSID00881250; NSC 66519; AKOS024430359; ZINC100307567
|
|
| CAS | 6971-40-0 | |
| PubChem CID | 5365022 | |
| 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: | 490.9 | ALogp: | 18.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 31 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 35 | QED Weighted: | 0.053 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.474 | MDCK Permeability: | 0.00000157 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 104.78% |
| Volume Distribution (VD): | 7.224 | Fu: | 0.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.989 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.016 |
| CYP3A4-inhibitor: | 0.116 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 3.085 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0.418 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.248 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.17 |
| Skin Sensitization: | 0.987 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.919 |
| Respiratory Toxicity: | 0.076 |
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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 | ||
| ENC001842 |  |
0.849 | D00AOJ |  |
0.574 | ||
| ENC000437 |  |
0.848 | D0O1PH |  |
0.408 | ||
| ENC000381 |  |
0.841 | D00STJ |  |
0.382 | ||
| ENC000443 |  |
0.837 | D00FGR |  |
0.359 | ||
| ENC000436 |  |
0.825 | D07ILQ |  |
0.358 | ||
| ENC000576 |  |
0.813 | D0Z1QC |  |
0.338 | ||
| ENC000435 |  |
0.796 | D01NTX |  |
0.336 | ||
| ENC000438 |  |
0.791 | D0Z5SM |  |
0.319 | ||
| ENC000401 |  |
0.767 | D06KDP |  |
0.303 | ||
| ENC002399 |  |
0.766 | D0T9TJ |  |
0.297 | ||