NPs Basic Information
|
Name |
Paralactonic acid C
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
(2E,4E)-5-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]penta-2,4-dienoic acid
|
|
| SMILES |
C[C@H]1C=C(C(=O)O[C@H]1/C=C/C=C/C(=O)O)CCC(=O)O
|
|
| InChI |
InChI=1S/C14H16O6/c1-9-8-10(6-7-13(17)18)14(19)20-11(9)4-2-3-5-12(15)16/h2-5,8-9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/b4-2+,5-3+/t9-,11-/m0/s1
|
|
| InChIKey |
KVPQGNJRYLOXMG-RUVHQKKISA-N
|
|
| Synonyms |
Paralactonic acid C
|
|
| CAS | NA | |
| PubChem CID | 146683307 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 280.27 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.439 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.554 | MDCK Permeability: | 0.00054245 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.011 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 88.91% |
| Volume Distribution (VD): | 0.362 | Fu: | 5.39% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.068 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.043 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.013 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.912 | Half-life (T1/2): | 0.814 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.833 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.313 | Carcinogencity: | 0.181 |
| Eye Corrosion: | 0.688 | Eye Irritation: | 0.1 |
| Respiratory Toxicity: | 0.023 |
——————————————————————————————————————————
*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 | ||
| ENC004110 |  |
0.746 | D06VNK |  |
0.254 | ||
| ENC004113 |  |
0.545 | D00ENY |  |
0.234 | ||
| ENC004111 |  |
0.479 | D0Z0MG |  |
0.225 | ||
| ENC001541 |  |
0.356 | D06FEA |  |
0.218 | ||
| ENC003429 |  |
0.305 | D0X7JN |  |
0.211 | ||
| ENC002015 |  |
0.293 | D03ZFG |  |
0.210 | ||
| ENC003396 |  |
0.286 | D0N3NO |  |
0.208 | ||
| ENC003726 |  |
0.284 | D0V0IX |  |
0.204 | ||
| ENC004114 |  |
0.283 | D0Y7ZD |  |
0.203 | ||
| ENC003891 |  |
0.280 | D0E4WR |  |
0.203 | ||