NPs Basic Information
|
Name |
Paralactonic acid D
|
| Molecular Formula | C12H16O6 | |
| IUPAC Name* |
3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid
|
|
| SMILES |
C[C@H]1C=C(C(=O)O[C@H]1CCC(=O)O)CCC(=O)O
|
|
| InChI |
InChI=1S/C12H16O6/c1-7-6-8(2-4-10(13)14)12(17)18-9(7)3-5-11(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,9-/m0/s1
|
|
| InChIKey |
STMLBESERUTGPE-CBAPKCEASA-N
|
|
| Synonyms |
Paralactonic acid D
|
|
| CAS | NA | |
| PubChem CID | 146683308 | |
| 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: | 256.25 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.701 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.9 | MDCK Permeability: | 0.00040344 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.244 |
| Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.55 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.142 | Plasma Protein Binding (PPB): | 58.77% |
| Volume Distribution (VD): | 0.2 | Fu: | 46.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.036 |
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ADMET: Excretion
| Clearance (CL): | 4.361 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.613 |
| Drug-inuced Liver Injury (DILI): | 0.591 | AMES Toxicity: | 0.159 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.106 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.392 |
| Eye Corrosion: | 0.778 | Eye Irritation: | 0.113 |
| Respiratory Toxicity: | 0.089 |
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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 |  |
0.545 | D06VNK |  |
0.360 | ||
| ENC004110 |  |
0.470 | D0E4WR |  |
0.317 | ||
| ENC000062 |  |
0.360 | D0Y7ZD |  |
0.268 | ||
| ENC004111 |  |
0.356 | D0O4GY |  |
0.263 | ||
| ENC005800 |  |
0.350 | D00ENY |  |
0.259 | ||
| ENC005801 |  |
0.348 | D0Z0MG |  |
0.246 | ||
| ENC003677 |  |
0.344 | D03CEF |  |
0.232 | ||
| ENC003800 |  |
0.322 | D07SJT |  |
0.229 | ||
| ENC000075 |  |
0.317 | D0W5BS |  |
0.224 | ||
| ENC005799 |  |
0.313 | D0EP8X |  |
0.222 | ||