NPs Basic Information
|
Name |
Protuboxepin J
|
| Molecular Formula | C23H25N3O3 | |
| IUPAC Name* |
(1R,4R)-4-benzyl-1-[(2S)-butan-2-yl]-1-methoxy-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
|
|
| SMILES |
CC[C@H](C)[C@]1(C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CC=CC=C4)OC
|
|
| InChI |
InChI=1S/C23H25N3O3/c1-4-15(2)23(29-3)22-24-18-13-9-8-12-17(18)21(28)26(22)19(20(27)25-23)14-16-10-6-5-7-11-16/h5-13,15,19H,4,14H2,1-3H3,(H,25,27)/t15-,19+,23+/m0/s1
|
|
| InChIKey |
LCJOHDBMLZNVPG-FCORRRHLSA-N
|
|
| Synonyms |
Protuboxepin J
|
|
| CAS | NA | |
| PubChem CID | 156582073 | |
| 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: | 391.5 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.715 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.892 |
| 30% Bioavailability (F30%): | 0.601 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.899 | Plasma Protein Binding (PPB): | 91.31% |
| Volume Distribution (VD): | 1.341 | Fu: | 5.51% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.247 | CYP1A2-substrate: | 0.549 |
| CYP2C19-inhibitor: | 0.895 | CYP2C19-substrate: | 0.443 |
| CYP2C9-inhibitor: | 0.922 | CYP2C9-substrate: | 0.252 |
| CYP2D6-inhibitor: | 0.139 | CYP2D6-substrate: | 0.272 |
| CYP3A4-inhibitor: | 0.835 | CYP3A4-substrate: | 0.898 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.898 | Half-life (T1/2): | 0.385 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.572 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.586 | Maximum Recommended Daily Dose: | 0.792 |
| Skin Sensitization: | 0.067 | Carcinogencity: | 0.535 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.164 |
——————————————————————————————————————————
*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 | ||
| ENC004645 |  |
0.716 | D0QV5T |  |
0.365 | ||
| ENC004267 |  |
0.674 | D0B1FE |  |
0.344 | ||
| ENC004605 |  |
0.622 | D0T5UL |  |
0.340 | ||
| ENC004646 |  |
0.622 | D08FTG |  |
0.337 | ||
| ENC004606 |  |
0.622 | D0E3OF |  |
0.336 | ||
| ENC004647 |  |
0.622 | D0D4PB |  |
0.333 | ||
| ENC002940 |  |
0.606 | D07VHR |  |
0.333 | ||
| ENC003272 |  |
0.606 | D03HCZ |  |
0.330 | ||
| ENC004609 |  |
0.505 | D0J6WW |  |
0.330 | ||
| ENC003764 |  |
0.496 | D0KS6W |  |
0.330 | ||