NPs Basic Information
|
Name |
Pestalotioprolide E
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
(3E,5S,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
|
|
| SMILES |
C[C@H]1CCC[C@H](/C=C/C=C\[C@@H](/C=C/C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13-/m0/s1
|
|
| InChIKey |
VQQVCJCMQFXIEN-OPTSKOLRSA-N
|
|
| Synonyms |
Pestalotioprolide E; CHEMBL3919867
|
|
| CAS | NA | |
| PubChem CID | 134139771 | |
| ChEMBL ID | CHEMBL3919867 |
*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: | 252.31 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.647 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.539 | MDCK Permeability: | 0.00003790 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.724 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 65.02% |
| Volume Distribution (VD): | 0.321 | Fu: | 39.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.837 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.617 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 8.808 | Half-life (T1/2): | 0.934 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.391 |
| Drug-inuced Liver Injury (DILI): | 0.271 | AMES Toxicity: | 0.952 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.902 |
| Eye Corrosion: | 0.825 | Eye Irritation: | 0.427 |
| Respiratory Toxicity: | 0.347 |
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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 | ||
 |
D02FEM |  |
0.233 | ||||
|
D0WE3O |  |
0.209 | ||||
|
D0K7LU |  |
0.193 | ||||
|
D03DIG |  |
0.189 | ||||
|
D0D1SG |  |
0.186 | ||||
|
D0Z1FX |  |
0.185 | ||||
|
D0P0HT |  |
0.184 | ||||
|
D0RD5W |  |
0.183 | ||||
|
D0O5SZ |  |
0.183 | ||||
|
D0R9VR |  |
0.183 | ||||