NPs Basic Information
|
Name |
Paeciloxocin B
|
| Molecular Formula | C23H26O7 | |
| IUPAC Name* |
[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate
|
|
| SMILES |
CC1=CC2=C(C(=C1)O)OC3=C(C=CC(=C3OC)C(CC(C)C)OC(=O)C)C(=O)OC2
|
|
| InChI |
InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-17-22(21(16)27-5)30-20-15(11-28-23(17)26)9-13(3)10-18(20)25/h6-7,9-10,12,19,25H,8,11H2,1-5H3
|
|
| InChIKey |
ZWMPRHFPFSCMAO-UHFFFAOYSA-N
|
|
| Synonyms |
Paeciloxocin B
|
|
| CAS | NA | |
| PubChem CID | 139585957 | |
| ChEMBL ID | NA |
*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: | 414.4 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.671 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.754 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.207 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.009 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.087 | Plasma Protein Binding (PPB): | 99.13% |
| Volume Distribution (VD): | 0.57 | Fu: | 2.65% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.43 | CYP1A2-substrate: | 0.513 |
| CYP2C19-inhibitor: | 0.939 | CYP2C19-substrate: | 0.429 |
| CYP2C9-inhibitor: | 0.873 | CYP2C9-substrate: | 0.899 |
| CYP2D6-inhibitor: | 0.25 | CYP2D6-substrate: | 0.4 |
| CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.622 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.381 | Half-life (T1/2): | 0.542 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.351 | AMES Toxicity: | 0.382 |
| Rat Oral Acute Toxicity: | 0.932 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.619 | Carcinogencity: | 0.827 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.606 |
| Respiratory Toxicity: | 0.419 |
——————————————————————————————————————————
*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 | ||
| ENC002005 |  |
0.822 | D09DHY |  |
0.306 | ||
| ENC001921 |  |
0.625 | D02LZB |  |
0.276 | ||
| ENC000877 |  |
0.625 | D0F7CS |  |
0.271 | ||
| ENC004018 |  |
0.576 | D06GCK |  |
0.269 | ||
| ENC004016 |  |
0.545 | D0L1JW |  |
0.266 | ||
| ENC004052 |  |
0.543 | D0O6KE |  |
0.264 | ||
| ENC006148 |  |
0.534 | D06GIP |  |
0.261 | ||
| ENC002739 |  |
0.534 | D04UTT |  |
0.260 | ||
| ENC002740 |  |
0.534 | D0QD1G |  |
0.258 | ||
| ENC004017 |  |
0.515 | D04TDQ |  |
0.256 | ||