NPs Basic Information
|
Name |
pestalorionol
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)phenyl]ethanone
|
|
| SMILES |
CC(=O)c1c(C)cc(O)c(CC=C(C)C)c1O
|
|
| InChI |
InChI=1S/C14H18O3/c1-8(2)5-6-11-12(16)7-9(3)13(10(4)15)14(11)17/h5,7,16-17H,6H2,1-4H3
|
|
| InChIKey |
LZVUKJJVOUNEDB-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: |
|
|
|---|
——————————————————————————————————————————
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: | 234.29 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.616 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.212 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.949 |
| 30% Bioavailability (F30%): | 0.027 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 97.74% |
| Volume Distribution (VD): | 1.198 | Fu: | 2.92% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.839 |
| CYP2C19-inhibitor: | 0.699 | CYP2C19-substrate: | 0.155 |
| CYP2C9-inhibitor: | 0.61 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.801 | CYP2D6-substrate: | 0.414 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.198 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.398 | Half-life (T1/2): | 0.718 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.328 |
| Drug-inuced Liver Injury (DILI): | 0.491 | AMES Toxicity: | 0.061 |
| Rat Oral Acute Toxicity: | 0.568 | Maximum Recommended Daily Dose: | 0.227 |
| Skin Sensitization: | 0.714 | Carcinogencity: | 0.196 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.86 |
——————————————————————————————————————————
*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 | ||
| ENC005102 |  |
1.000 | D0J1VY |  |
0.244 | ||
| ENC004817 |  |
0.468 | D05QDC |  |
0.241 | ||
| ENC004233 |  |
0.456 | D0Q0PR |  |
0.235 | ||
| ENC004238 |  |
0.439 | D09EBS |  |
0.234 | ||
| ENC001445 |  |
0.426 | D0L5FY |  |
0.229 | ||
| ENC001360 |  |
0.426 | D0W6DG |  |
0.229 | ||
| ENC004843 |  |
0.413 | D0B1IP |  |
0.226 | ||
| ENC001976 |  |
0.412 | D0Y7PG |  |
0.225 | ||
| ENC004842 |  |
0.410 | D0BA6T |  |
0.221 | ||
| ENC001498 |  |
0.400 | D0U0OT |  |
0.217 | ||