NPs Basic Information
|
Name |
Paralactonic acid A
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid
|
|
| SMILES |
C/C=C/C=C/[C@H]1[C@H](C=C(C(=O)O1)CCC(=O)O)C
|
|
| InChI |
InChI=1S/C14H18O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t10-,12-/m0/s1
|
|
| InChIKey |
HOICLNORVYVWEJ-VEAKIABCSA-N
|
|
| Synonyms |
Paralactonic acid A
|
|
| CAS | NA | |
| PubChem CID | 146683305 | |
| 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: | 250.29 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.633 | MDCK Permeability: | 0.00000963 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.035 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.285 | Plasma Protein Binding (PPB): | 84.48% |
| Volume Distribution (VD): | 0.324 | Fu: | 13.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.168 | CYP1A2-substrate: | 0.219 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.08 | CYP2C9-substrate: | 0.989 |
| CYP2D6-inhibitor: | 0.177 | CYP2D6-substrate: | 0.856 |
| CYP3A4-inhibitor: | 0.079 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 1.85 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.609 |
| Drug-inuced Liver Injury (DILI): | 0.849 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.368 | Maximum Recommended Daily Dose: | 0.517 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.518 |
| Eye Corrosion: | 0.769 | Eye Irritation: | 0.853 |
| Respiratory Toxicity: | 0.327 |
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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 | ||
| ENC004112 |  |
0.746 | D03ZFG |  |
0.224 | ||
| ENC004111 |  |
0.613 | D06AAP |  |
0.222 | ||
| ENC004113 |  |
0.470 | D06FEA |  |
0.216 | ||
| ENC003396 |  |
0.393 | D0X7JN |  |
0.208 | ||
| ENC004114 |  |
0.371 | D0V0IX |  |
0.202 | ||
| ENC004210 |  |
0.320 | D0I4DQ |  |
0.192 | ||
| ENC003677 |  |
0.318 | D06VNK |  |
0.190 | ||
| ENC005105 |  |
0.306 | D05ZTH |  |
0.186 | ||
| ENC003726 |  |
0.306 | D07VFD |  |
0.184 | ||
| ENC005801 |  |
0.304 | D06WTZ |  |
0.183 | ||