NPs Basic Information
|
Name |
Phenguignardic acid methyl ester
|
| Molecular Formula | C19H16O5 | |
| IUPAC Name* |
methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate
|
|
| SMILES |
COC(=O)[C@@]1(OC(=CC2=CC=CC=C2)C(=O)O1)CC3=CC=CC=C3
|
|
| InChI |
InChI=1S/C19H16O5/c1-22-18(21)19(13-15-10-6-3-7-11-15)23-16(17(20)24-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3/t19-/m1/s1
|
|
| InChIKey |
XHOGLUPLOPHVCD-LJQANCHMSA-N
|
|
| Synonyms |
Phenguignardic acid methyl ester
|
|
| CAS | NA | |
| PubChem CID | 139584357 | |
| 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: | 324.3 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00003610 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.302 | Plasma Protein Binding (PPB): | 96.73% |
| Volume Distribution (VD): | 0.815 | Fu: | 2.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.551 |
| CYP2C19-inhibitor: | 0.961 | CYP2C19-substrate: | 0.246 |
| CYP2C9-inhibitor: | 0.937 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.823 | CYP3A4-substrate: | 0.665 |
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ADMET: Excretion
| Clearance (CL): | 8.553 | Half-life (T1/2): | 0.55 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.572 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.411 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.087 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.353 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC003342 |  |
0.593 | D0G1VX |  |
0.450 | ||
| ENC003270 |  |
0.531 | D0E4DW |  |
0.378 | ||
| ENC003697 |  |
0.505 | D0T5UL |  |
0.375 | ||
| ENC001523 |  |
0.488 | D04DXN |  |
0.375 | ||
| ENC001737 |  |
0.471 | D08CCE |  |
0.372 | ||
| ENC002130 |  |
0.458 | D0J5RN |  |
0.367 | ||
| ENC000077 |  |
0.450 | D07HQC |  |
0.367 | ||
| ENC003032 |  |
0.427 | D0D4PB |  |
0.363 | ||
| ENC004674 |  |
0.426 | D09VXM |  |
0.360 | ||
| ENC004892 |  |
0.402 | D03HCZ |  |
0.359 | ||