NPs Basic Information
|
Name |
Pestalone E
|
| Molecular Formula | C20H19ClO6 | |
| IUPAC Name* |
2-(3-chloro-2,6-dihydroxy-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)O
|
|
| InChI |
InChI=1S/C20H19ClO6/c1-9(2)4-5-11-13(23)7-14(24)12(8-22)16(11)19(26)17-15(25)6-10(3)18(21)20(17)27/h4,6-8,23-25,27H,5H2,1-3H3
|
|
| InChIKey |
RYCFVSWWKSWKTH-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalone E; CHEMBL4464310
|
|
| CAS | NA | |
| PubChem CID | 155530617 | |
| ChEMBL ID | CHEMBL4464310 |
*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: | 390.8 | ALogp: | 5.3 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.335 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.391 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.065 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.044 | 20% Bioavailability (F20%): | 0.948 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 101.06% |
| Volume Distribution (VD): | 0.361 | Fu: | 0.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.209 |
| CYP2C19-inhibitor: | 0.347 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.798 | CYP2C9-substrate: | 0.559 |
| CYP2D6-inhibitor: | 0.58 | CYP2D6-substrate: | 0.182 |
| CYP3A4-inhibitor: | 0.241 | CYP3A4-substrate: | 0.095 |
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ADMET: Excretion
| Clearance (CL): | 8.62 | Half-life (T1/2): | 0.259 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.884 | AMES Toxicity: | 0.586 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.852 | Carcinogencity: | 0.133 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.938 |
| Respiratory Toxicity: | 0.298 |
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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 | ||
| ENC004238 |  |
0.813 | D0K8KX |  |
0.260 | ||
| ENC004842 |  |
0.756 | D0Q0PR |  |
0.250 | ||
| ENC004843 |  |
0.750 | D0WY9N |  |
0.242 | ||
| ENC001976 |  |
0.690 | D04AIT |  |
0.240 | ||
| ENC004840 |  |
0.516 | D0ZX2G |  |
0.235 | ||
| ENC004838 |  |
0.515 | D0R6RC |  |
0.227 | ||
| ENC000884 |  |
0.485 | D02GAC |  |
0.226 | ||
| ENC000921 |  |
0.485 | D0Y7PG |  |
0.225 | ||
| ENC005102 |  |
0.456 | D0U3YB |  |
0.224 | ||
| ENC005101 |  |
0.456 | D0H2ZW |  |
0.222 | ||