NPs Basic Information
|
Name |
Pestaloficiol J
|
| Molecular Formula | C16H20O3 | |
| IUPAC Name* |
6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one
|
|
| SMILES |
CC(=CCC1=C2C(=CC(=C1)O)C(=O)CC(O2)(C)C)C
|
|
| InChI |
InChI=1S/C16H20O3/c1-10(2)5-6-11-7-12(17)8-13-14(18)9-16(3,4)19-15(11)13/h5,7-8,17H,6,9H2,1-4H3
|
|
| InChIKey |
MQRXYQNCQPECMC-UHFFFAOYSA-N
|
|
| Synonyms |
Pestaloficiol J; CHEMBL1080258; 6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chroman-4-one
|
|
| CAS | NA | |
| PubChem CID | 44254252 | |
| ChEMBL ID | CHEMBL1080258 |
*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: | 260.33 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.804 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.062 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.887 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.334 | Plasma Protein Binding (PPB): | 95.54% |
| Volume Distribution (VD): | 1.457 | Fu: | 4.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.924 | CYP1A2-substrate: | 0.385 |
| CYP2C19-inhibitor: | 0.891 | CYP2C19-substrate: | 0.417 |
| CYP2C9-inhibitor: | 0.619 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.679 | CYP2D6-substrate: | 0.461 |
| CYP3A4-inhibitor: | 0.183 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 15.362 | Half-life (T1/2): | 0.298 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.617 |
| Drug-inuced Liver Injury (DILI): | 0.118 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.209 | Maximum Recommended Daily Dose: | 0.278 |
| Skin Sensitization: | 0.288 | Carcinogencity: | 0.413 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.193 |
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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 | ||
| ENC003613 |  |
0.650 | D0W6DG |  |
0.282 | ||
| ENC002615 |  |
0.594 | D03VFL |  |
0.252 | ||
| ENC003629 |  |
0.383 | D0L7AS |  |
0.238 | ||
| ENC002504 |  |
0.382 | D0P1FO |  |
0.237 | ||
| ENC002616 |  |
0.382 | D0Q0PR |  |
0.232 | ||
| ENC002804 |  |
0.352 | D0H6VY |  |
0.208 | ||
| ENC004150 |  |
0.351 | D04UTT |  |
0.206 | ||
| ENC003273 |  |
0.351 | D07MGA |  |
0.204 | ||
| ENC002614 |  |
0.351 | D0N0RU |  |
0.198 | ||
| ENC004988 |  |
0.348 | D0C1SF |  |
0.196 | ||