NPs Basic Information
|
Name |
Paralactonic acid E
|
| Molecular Formula | C22H20O4 | |
| IUPAC Name* |
(3S,4S)-4-methyl-1-oxo-3-[(1E,3E)-penta-1,3-dienyl]-5-phenyl-3,4-dihydroisochromene-7-carboxylic acid
|
|
| SMILES |
C/C=C/C=C/[C@H]1[C@H](C2=C(C=C(C=C2C(=O)O1)C(=O)O)C3=CC=CC=C3)C
|
|
| InChI |
InChI=1S/C22H20O4/c1-3-4-6-11-19-14(2)20-17(15-9-7-5-8-10-15)12-16(21(23)24)13-18(20)22(25)26-19/h3-14,19H,1-2H3,(H,23,24)/b4-3+,11-6+/t14-,19+/m1/s1
|
|
| InChIKey |
DAMIYZRHNWHJME-RIFTUHMSSA-N
|
|
| Synonyms |
Paralactonic acid E
|
|
| CAS | NA | |
| PubChem CID | 146683309 | |
| 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: | 348.4 | ALogp: | 4.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.607 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.643 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.935 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 97.88% |
| Volume Distribution (VD): | 0.285 | Fu: | 1.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.539 | CYP1A2-substrate: | 0.182 |
| CYP2C19-inhibitor: | 0.173 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.66 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.699 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.246 | CYP3A4-substrate: | 0.133 |
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ADMET: Excretion
| Clearance (CL): | 1.061 | Half-life (T1/2): | 0.256 |
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ADMET: Toxicity
| hERG Blockers: | 0.288 | Human Hepatotoxicity (H-HT): | 0.699 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.217 | Carcinogencity: | 0.12 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.079 |
| Respiratory Toxicity: | 0.691 |
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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 | ||
| ENC004959 |  |
0.381 | D0A1PX |  |
0.337 | ||
| ENC004110 |  |
0.371 | D0P3JU |  |
0.337 | ||
| ENC003888 |  |
0.346 | D0R2OA |  |
0.317 | ||
| ENC001442 |  |
0.330 | D04BNP |  |
0.307 | ||
| ENC004210 |  |
0.323 | D0R7HO |  |
0.303 | ||
| ENC003482 |  |
0.300 | D09LDR |  |
0.300 | ||
| ENC003396 |  |
0.298 | D07JVL |  |
0.287 | ||
| ENC003032 |  |
0.297 | D05VLS |  |
0.286 | ||
| ENC003342 |  |
0.294 | D06LHG |  |
0.283 | ||
| ENC004111 |  |
0.292 | D0MB8I |  |
0.282 | ||