NPs Basic Information
|
Name |
pestalotione D
|
| Molecular Formula | C19H20O8 | |
| IUPAC Name* |
ethyl2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
|
|
| SMILES |
CCOC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1C(=O)OC
|
|
| InChI |
InChI=1S/C19H20O8/c1-5-26-19(23)16-13(20)6-10(2)7-15(16)27-17-12(18(22)25-4)8-11(24-3)9-14(17)21/h6-9,20-21H,5H2,1-4H3
|
|
| InChIKey |
VYRGELQGNBHRLH-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: | 376.36 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.921 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.138 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.086 | Plasma Protein Binding (PPB): | 98.44% |
| Volume Distribution (VD): | 0.515 | Fu: | 3.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.887 |
| CYP2C19-inhibitor: | 0.953 | CYP2C19-substrate: | 0.098 |
| CYP2C9-inhibitor: | 0.816 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.7 | CYP2D6-substrate: | 0.574 |
| CYP3A4-inhibitor: | 0.634 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 12.396 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.424 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.078 | Maximum Recommended Daily Dose: | 0.632 |
| Skin Sensitization: | 0.521 | Carcinogencity: | 0.02 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.285 |
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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 | ||
| ENC002663 |  |
0.857 | D0A1DH |  |
0.324 | ||
| ENC002526 |  |
0.689 | D0WN0U |  |
0.321 | ||
| ENC001522 |  |
0.682 | D06GCK |  |
0.303 | ||
| ENC004806 |  |
0.628 | D0I2WV |  |
0.293 | ||
| ENC001490 |  |
0.628 | D08JIV |  |
0.293 | ||
| ENC005979 |  |
0.628 | D09ELP |  |
0.262 | ||
| ENC002375 |  |
0.612 | D04OSE |  |
0.261 | ||
| ENC006015 |  |
0.571 | D02VIT |  |
0.260 | ||
| ENC004636 |  |
0.567 | D00WVW |  |
0.256 | ||
| ENC005978 |  |
0.556 | D0S5CU |  |
0.254 | ||