NPs Basic Information
|
Name |
Pestalotether D
|
| Molecular Formula | C18H18O8 | |
| IUPAC Name* |
methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
|
|
| SMILES |
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2O)OC)C(=O)OC)C(=O)OC)O
|
|
| InChI |
InChI=1S/C18H18O8/c1-9-5-12(19)15(18(22)25-4)14(6-9)26-16-11(17(21)24-3)7-10(23-2)8-13(16)20/h5-8,19-20H,1-4H3
|
|
| InChIKey |
QVUUGDKCVIHHKR-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalotether D; NCGC00381149-01!methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
|
|
| CAS | NA | |
| PubChem CID | 44715302 | |
| 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: | 362.3 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.912 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.122 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.161 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.126 | Plasma Protein Binding (PPB): | 96.89% |
| Volume Distribution (VD): | 0.529 | Fu: | 7.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.927 | CYP2C19-substrate: | 0.134 |
| CYP2C9-inhibitor: | 0.766 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.595 | CYP2D6-substrate: | 0.654 |
| CYP3A4-inhibitor: | 0.68 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 12.21 | Half-life (T1/2): | 0.833 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.571 | AMES Toxicity: | 0.101 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.765 |
| Skin Sensitization: | 0.461 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.368 |
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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 | ||
| ENC005170 |  |
0.857 | D06GCK |  |
0.324 | ||
| ENC001522 |  |
0.795 | D04OSE |  |
0.292 | ||
| ENC004806 |  |
0.671 | D09DHY |  |
0.271 | ||
| ENC005979 |  |
0.671 | D0A1DH |  |
0.261 | ||
| ENC001490 |  |
0.651 | D0B0AX |  |
0.261 | ||
| ENC002526 |  |
0.637 | D07MGA |  |
0.260 | ||
| ENC002375 |  |
0.634 | D0WN0U |  |
0.257 | ||
| ENC006015 |  |
0.609 | D0A8FB |  |
0.254 | ||
| ENC002468 |  |
0.593 | D00WVW |  |
0.252 | ||
| ENC005978 |  |
0.593 | D0J4JM |  |
0.252 | ||