NPs Basic Information
|
Name |
1,3-diacyl glycerol
|
| Molecular Formula | C40H74O5 | |
| IUPAC Name* |
(2-hydroxy-3-octadeca-9,11-dienoyloxypropyl)14,16-dimethylheptadecanoate
|
|
| SMILES |
CCCCCCC=CC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC(C)CC(C)C
|
|
| InChI |
InChI=1S/C40H74O5/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-39(42)44-34-38(41)35-45-40(43)32-29-26-23-20-17-16-18-21-24-27-30-37(4)33-36(2)3/h10-13,36-38,41H,5-9,14-35H2,1-4H3/b11-10+,13-12+
|
|
| InChIKey |
IBGOTJCOKCZUCY-AQASXUMVSA-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: | 635.03 | ALogp: | 11.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 33 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 45 | QED Weighted: | 0.035 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.112 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.833 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 101.26% |
| Volume Distribution (VD): | 1.467 | Fu: | 0.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.127 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.06 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.093 | CYP2D6-substrate: | 0.012 |
| CYP3A4-inhibitor: | 0.623 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 5.665 | Half-life (T1/2): | 0.089 |
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ADMET: Toxicity
| hERG Blockers: | 0.851 | Human Hepatotoxicity (H-HT): | 0.254 |
| Drug-inuced Liver Injury (DILI): | 0.015 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.887 |
| Skin Sensitization: | 0.994 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.734 |
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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 |  |
0.512 | D0Z1QC |  |
0.468 | ||
| ENC001851 |  |
0.509 | D00AOJ |  |
0.413 | ||
| ENC003072 |  |
0.507 | D00MLW |  |
0.404 | ||
| ENC002399 |  |
0.503 | D0O1PH |  |
0.376 | ||
| ENC001674 |  |
0.500 | D0T9TJ |  |
0.353 | ||
| ENC002821 |  |
0.497 | D07ILQ |  |
0.353 | ||
| ENC001678 |  |
0.493 | D00STJ |  |
0.352 | ||
| ENC005011 |  |
0.488 | D01NTX |  |
0.349 | ||
| ENC003604 |  |
0.488 | D00FGR |  |
0.344 | ||
| ENC000765 |  |
0.482 | D0H2YX |  |
0.294 | ||