NPs Basic Information
|
Name |
1-Stearoylglycerol
|
| Molecular Formula | C21H42O4 | |
| IUPAC Name* |
1,2,3-trihydroxyhenicosan-4-one
|
|
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)C(C(CO)O)O
|
|
| InChI |
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h20-22,24-25H,2-18H2,1H3
|
|
| InChIKey |
HFPRYXALJSRPBC-UHFFFAOYSA-N
|
|
| Synonyms |
1-stearoylglycerol; SCHEMBL235095; CHEBI:170064; 1,2,3-trihydroxyhenicosan-4-one
|
|
| CAS | NA | |
| PubChem CID | 22035687 | |
| 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: | 358.6 | ALogp: | 6.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.283 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.955 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.09 | Plasma Protein Binding (PPB): | 97.39% |
| Volume Distribution (VD): | 0.926 | Fu: | 1.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.14 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.16 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.159 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.043 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 5.012 | Half-life (T1/2): | 0.558 |
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ADMET: Toxicity
| hERG Blockers: | 0.118 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.457 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.147 |
| Respiratory Toxicity: | 0.119 |
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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 | ||
| ENC000110 |  |
0.716 | D07ILQ |  |
0.625 | ||
| ENC000608 |  |
0.693 | D00AOJ |  |
0.575 | ||
| ENC000357 |  |
0.684 | D0O1PH |  |
0.495 | ||
| ENC001159 |  |
0.679 | D00FGR |  |
0.480 | ||
| ENC000356 |  |
0.676 | D0Z5SM |  |
0.459 | ||
| ENC000486 |  |
0.671 | D00STJ |  |
0.449 | ||
| ENC000781 |  |
0.671 | D05ATI |  |
0.393 | ||
| ENC000284 |  |
0.667 | D0T9TJ |  |
0.366 | ||
| ENC000280 |  |
0.667 | D0P1RL |  |
0.356 | ||
| ENC000484 |  |
0.667 | D00MLW |  |
0.351 | ||