NPs Basic Information
|
Name |
10-methyl-9Z-octadecenoic glyceride
|
| Molecular Formula | C22H42O4 | |
| IUPAC Name* |
2,3-dihydroxypropyl10-methyloctadec-9-enoate
|
|
| SMILES |
CCCCCCCCC(C)=CCCCCCCCC(=O)OCC(O)CO
|
|
| InChI |
InChI=1S/C22H42O4/c1-3-4-5-6-9-12-15-20(2)16-13-10-7-8-11-14-17-22(25)26-19-21(24)18-23/h16,21,23-24H,3-15,17-19H2,1-2H3/b20-16-
|
|
| InChIKey |
NVYGLIYHVMMTJQ-SILNSSARSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 370.57 | ALogp: | 5.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.188 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.753 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.083 | Pgp-substrate: | 0.798 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.92 |
| 30% Bioavailability (F30%): | 0.881 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.066 | Plasma Protein Binding (PPB): | 97.33% |
| Volume Distribution (VD): | 0.801 | Fu: | 1.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.524 | CYP1A2-substrate: | 0.148 |
| CYP2C19-inhibitor: | 0.303 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.346 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.042 |
| CYP3A4-inhibitor: | 0.566 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 8.87 | Half-life (T1/2): | 0.493 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.135 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.055 |
| Respiratory Toxicity: | 0.173 |
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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 | ||
| ENC001700 |  |
0.756 | D0O1PH |  |
0.527 | ||
| ENC000484 |  |
0.747 | D07ILQ |  |
0.494 | ||
| ENC001930 |  |
0.683 | D00MLW |  |
0.467 | ||
| ENC001628 |  |
0.582 | D0Z5SM |  |
0.396 | ||
| ENC001679 |  |
0.581 | D00AOJ |  |
0.386 | ||
| ENC001670 |  |
0.581 | D05ATI |  |
0.379 | ||
| ENC001643 |  |
0.578 | D00FGR |  |
0.370 | ||
| ENC000873 |  |
0.568 | D0Z1QC |  |
0.350 | ||
| ENC000419 |  |
0.566 | D0T9TJ |  |
0.346 | ||
| ENC000575 |  |
0.565 | D0H2YX |  |
0.345 | ||