NPs Basic Information
|
Name |
Pestalotioprolide H
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
(6Z,8E,10R,14S)-10-methoxy-14-methyl-1-oxacyclotetradeca-6,8-diene-2,5-dione
|
|
| SMILES |
C[C@H]1CCC[C@H](/C=C/C=C\C(=O)CCC(=O)O1)OC
|
|
| InChI |
InChI=1S/C15H22O4/c1-12-6-5-9-14(18-2)8-4-3-7-13(16)10-11-15(17)19-12/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3/b7-3-,8-4+/t12-,14-/m0/s1
|
|
| InChIKey |
NISDWZQHEBJHTR-LOYJTWOJSA-N
|
|
| Synonyms |
Pestalotioprolide H; CHEMBL3936686
|
|
| CAS | NA | |
| PubChem CID | 134148698 | |
| ChEMBL ID | CHEMBL3936686 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 266.33 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.683 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.556 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.947 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.942 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 63.17% |
| Volume Distribution (VD): | 0.437 | Fu: | 32.60% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.507 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.672 |
| CYP2D6-inhibitor: | 0.103 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.223 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.1 | Half-life (T1/2): | 0.899 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.925 |
| Drug-inuced Liver Injury (DILI): | 0.149 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.869 | Eye Irritation: | 0.474 |
| Respiratory Toxicity: | 0.244 |
——————————————————————————————————————————
*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 | ||
| ENC003475 |  |
0.746 | D0C7JF |  |
0.278 | ||
| ENC003836 |  |
0.631 | D0F1UL |  |
0.245 | ||
| ENC001414 |  |
0.392 | D0D2VS |  |
0.239 | ||
| ENC002312 |  |
0.381 | D0M5RF |  |
0.229 | ||
| ENC002313 |  |
0.381 | D0K7LU |  |
0.229 | ||
| ENC005137 |  |
0.381 | D0X5KF |  |
0.221 | ||
| ENC003465 |  |
0.373 | D0G8BV |  |
0.219 | ||
| ENC003467 |  |
0.373 | D0IL7L |  |
0.216 | ||
| ENC000456 |  |
0.364 | D0Q4SD |  |
0.212 | ||
| ENC002843 |  |
0.356 | D0F2AK |  |
0.212 | ||