NPs Basic Information
|
Name |
Methyl 2,3,5-trihydroxytridecanoate
|
| Molecular Formula | C14H28O5 | |
| IUPAC Name* |
methyl 2,3,5-trihydroxytridecanoate
|
|
| SMILES |
CCCCCCCCC(CC(C(C(=O)OC)O)O)O
|
|
| InChI |
InChI=1S/C14H28O5/c1-3-4-5-6-7-8-9-11(15)10-12(16)13(17)14(18)19-2/h11-13,15-17H,3-10H2,1-2H3
|
|
| InChIKey |
LPKQGWADLRMPAX-UHFFFAOYSA-N
|
|
| Synonyms |
LMA-P3
|
|
| CAS | NA | |
| PubChem CID | 56839943 | |
| 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: | 276.37 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.779 | MDCK Permeability: | 0.00003440 |
| Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0.742 |
| Human Intestinal Absorption (HIA): | 0.652 | 20% Bioavailability (F20%): | 0.959 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.442 | Plasma Protein Binding (PPB): | 69.89% |
| Volume Distribution (VD): | 1.429 | Fu: | 35.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.345 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.369 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.734 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 5.224 | Half-life (T1/2): | 0.844 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.121 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.156 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.086 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC000972 |  |
0.530 | D0D9NY |  |
0.341 | ||
| ENC001612 |  |
0.508 | D0I4DQ |  |
0.333 | ||
| ENC001377 |  |
0.486 | D0XN8C |  |
0.310 | ||
| ENC001313 |  |
0.485 | D05ATI |  |
0.307 | ||
| ENC000249 |  |
0.475 | D0E4WR |  |
0.303 | ||
| ENC001159 |  |
0.455 | D0G2KD |  |
0.299 | ||
| ENC001217 |  |
0.449 | D0Z5BC |  |
0.299 | ||
| ENC001200 |  |
0.449 | D0AY9Q |  |
0.292 | ||
| ENC002092 |  |
0.444 | D07ILQ |  |
0.291 | ||
| ENC002562 |  |
0.436 | D09ANG |  |
0.289 | ||