NPs Basic Information
|
Name |
Pestaloficiol R
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
2-(6-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-8-yl)acetic acid
|
|
| SMILES |
CC1(CC(=O)C2=CC(=CC(=C2O1)CC(=O)O)O)C
|
|
| InChI |
InChI=1S/C13H14O5/c1-13(2)6-10(15)9-5-8(14)3-7(4-11(16)17)12(9)18-13/h3,5,14H,4,6H2,1-2H3,(H,16,17)
|
|
| InChIKey |
PCVLATRMMDDOHS-UHFFFAOYSA-N
|
|
| Synonyms |
Pestaloficiol R
|
|
| CAS | NA | |
| PubChem CID | 139584270 | |
| 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: | 250.25 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.841 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.968 | MDCK Permeability: | 0.00003270 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 74.67% |
| Volume Distribution (VD): | 0.339 | Fu: | 19.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 10.967 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.552 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.152 |
| Skin Sensitization: | 0.135 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.176 |
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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 | ||
| ENC002618 |  |
0.650 | D07UXP |  |
0.247 | ||
| ENC002370 |  |
0.426 | D04YMH |  |
0.241 | ||
| ENC002615 |  |
0.390 | D0N1WU |  |
0.230 | ||
| ENC004268 |  |
0.381 | D05GPO |  |
0.227 | ||
| ENC004057 |  |
0.375 | D0U1OM |  |
0.226 | ||
| ENC003285 |  |
0.371 | D07MGA |  |
0.225 | ||
| ENC004779 |  |
0.364 | D0YH0N |  |
0.224 | ||
| ENC002382 |  |
0.364 | D07JGT |  |
0.221 | ||
| ENC002504 |  |
0.360 | D0L7AS |  |
0.220 | ||
| ENC005369 |  |
0.358 | D09BHB |  |
0.220 | ||