NPs Basic Information
|
Name |
pestalothenin A
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
(6-formyl-3,9,9-trimethyl-5,10-dioxocyclodeca-3,6-dien-1-yl)acetate
|
|
| SMILES |
CC(=O)OC1CC(C)=CC(=O)CC(C=O)=CCC(C)(C)C1=O
|
|
| InChI |
InChI=1S/C17H22O5/c1-11-7-14(20)9-13(10-18)5-6-17(3,4)16(21)15(8-11)22-12(2)19/h5,7,10,15H,6,8-9H2,1-4H3/b11-7-,13-5+/t15-/m0/s1
|
|
| InChIKey |
VXCZOFPJVXFNCB-ADXTZLIYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 306.36 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.578 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.69 | MDCK Permeability: | 0.00003120 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.197 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.783 | Plasma Protein Binding (PPB): | 70.67% |
| Volume Distribution (VD): | 1.149 | Fu: | 28.52% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.221 | CYP2C19-substrate: | 0.57 |
| CYP2C9-inhibitor: | 0.071 | CYP2C9-substrate: | 0.506 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.265 |
| CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.296 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.686 | Half-life (T1/2): | 0.844 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.171 | AMES Toxicity: | 0.866 |
| Rat Oral Acute Toxicity: | 0.216 | Maximum Recommended Daily Dose: | 0.835 |
| Skin Sensitization: | 0.975 | Carcinogencity: | 0.712 |
| Eye Corrosion: | 0.709 | Eye Irritation: | 0.536 |
| Respiratory Toxicity: | 0.572 |
——————————————————————————————————————————
*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 | ||
| ENC005789 |  |
0.568 | D02CNR |  |
0.262 | ||
| ENC005032 |  |
0.531 | D0V2JK |  |
0.257 | ||
| ENC005034 |  |
0.479 | D04GJN |  |
0.248 | ||
| ENC004899 |  |
0.299 | D0X4RS |  |
0.245 | ||
| ENC004900 |  |
0.292 | D0G8BV |  |
0.232 | ||
| ENC005783 |  |
0.284 | D09WYX |  |
0.227 | ||
| ENC005378 |  |
0.282 | D02CJX |  |
0.220 | ||
| ENC003900 |  |
0.277 | D0F1UL |  |
0.220 | ||
| ENC001044 |  |
0.277 | D0EP0C |  |
0.219 | ||
| ENC000146 |  |
0.273 | D0T6WT |  |
0.218 | ||