NPs Basic Information
|
Name |
Pestalone F
|
| Molecular Formula | C21H21ClO6 | |
| IUPAC Name* |
2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
|
|
| SMILES |
CC1=CC(=C(C(=C1Cl)O)C(=O)C2=C(C(=CC(=C2C=O)O)O)CC=C(C)C)OC
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|
| InChI |
InChI=1S/C21H21ClO6/c1-10(2)5-6-12-14(24)8-15(25)13(9-23)17(12)20(26)18-16(28-4)7-11(3)19(22)21(18)27/h5,7-9,24-25,27H,6H2,1-4H3
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|
| InChIKey |
VEWXMVZOXRGIAH-UHFFFAOYSA-N
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|
| Synonyms |
Pestalone F; CHEMBL4538377
|
|
| CAS | NA | |
| PubChem CID | 155549520 | |
| ChEMBL ID | CHEMBL4538377 |
*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: | 404.8 | ALogp: | 5.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.36 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.105 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 100.87% |
| Volume Distribution (VD): | 0.213 | Fu: | 0.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.888 | CYP1A2-substrate: | 0.905 |
| CYP2C19-inhibitor: | 0.263 | CYP2C19-substrate: | 0.1 |
| CYP2C9-inhibitor: | 0.857 | CYP2C9-substrate: | 0.817 |
| CYP2D6-inhibitor: | 0.539 | CYP2D6-substrate: | 0.262 |
| CYP3A4-inhibitor: | 0.304 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 5.965 | Half-life (T1/2): | 0.173 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.941 | AMES Toxicity: | 0.613 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.627 | Carcinogencity: | 0.674 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.421 |
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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 | ||
| ENC004233 |  |
0.813 | D0Q0PR |  |
0.278 | ||
| ENC001976 |  |
0.744 | D05QDC |  |
0.266 | ||
| ENC004842 |  |
0.690 | D0WY9N |  |
0.256 | ||
| ENC004843 |  |
0.644 | D06GCK |  |
0.254 | ||
| ENC004838 |  |
0.561 | D0B1IP |  |
0.252 | ||
| ENC000884 |  |
0.470 | D07MGA |  |
0.250 | ||
| ENC000921 |  |
0.470 | D0QD1G |  |
0.234 | ||
| ENC004840 |  |
0.469 | D0ZX2G |  |
0.229 | ||
| ENC002470 |  |
0.467 | D0E9CD |  |
0.224 | ||
| ENC002109 |  |
0.458 | D0R1RS |  |
0.222 | ||