NPs Basic Information
|
Name |
Bauvaroalterin A
|
| Molecular Formula | C22H20O3 | |
| IUPAC Name* |
1-(4-benzyl-3-hydroxy-5-phenylmethoxyphenyl)ethanone
|
|
| SMILES |
CC(=O)c1cc(O)c(Cc2ccccc2)c(OCc2ccccc2)c1
|
|
| InChI |
InChI=1S/C22H20O3/c1-16(23)19-13-21(24)20(12-17-8-4-2-5-9-17)22(14-19)25-15-18-10-6-3-7-11-18/h2-11,13-14,24H,12,15H2,1H3
|
|
| InChIKey |
JOIYIGKFAQFVKL-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 332.4 | ALogp: | 4.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.9 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.928 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.92 |
| 30% Bioavailability (F30%): | 0.065 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.412 | Plasma Protein Binding (PPB): | 99.97% |
| Volume Distribution (VD): | 0.571 | Fu: | 1.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.876 | CYP1A2-substrate: | 0.298 |
| CYP2C19-inhibitor: | 0.961 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.774 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.339 | CYP2D6-substrate: | 0.329 |
| CYP3A4-inhibitor: | 0.327 | CYP3A4-substrate: | 0.586 |
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ADMET: Excretion
| Clearance (CL): | 8.854 | Half-life (T1/2): | 0.711 |
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ADMET: Toxicity
| hERG Blockers: | 0.126 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.17 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.104 | Carcinogencity: | 0.495 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.662 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC005604 |  |
0.800 | D0G1VX |  |
0.488 | ||
| ENC005605 |  |
0.519 | D0T5UL |  |
0.425 | ||
| ENC000077 |  |
0.488 | D0KS6W |  |
0.411 | ||
| ENC001523 |  |
0.437 | D0H6TP |  |
0.398 | ||
| ENC003336 |  |
0.432 | D0M9DC |  |
0.374 | ||
| ENC003342 |  |
0.429 | D0J2KV |  |
0.371 | ||
| ENC001449 |  |
0.427 | D0X2DK |  |
0.371 | ||
| ENC003697 |  |
0.417 | D0E3OF |  |
0.370 | ||
| ENC003032 |  |
0.413 | D0D4PB |  |
0.365 | ||
| ENC001737 |  |
0.407 | D09VXM |  |
0.363 | ||