NPs Basic Information
|
Name |
Protuboxepin K
|
| Molecular Formula | C22H23N3O2 | |
| IUPAC Name* |
(1S,4R)-4-benzyl-1-[(2R)-butan-2-yl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
|
|
| SMILES |
CC[C@@H](C)[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CC=CC=C4
|
|
| InChI |
InChI=1S/C22H23N3O2/c1-3-14(2)19-20-23-17-12-8-7-11-16(17)22(27)25(20)18(21(26)24-19)13-15-9-5-4-6-10-15/h4-12,14,18-19H,3,13H2,1-2H3,(H,24,26)/t14-,18-,19+/m1/s1
|
|
| InChIKey |
KSEFFCLJWITCGP-ZMYBRWDISA-N
|
|
| Synonyms |
Protuboxepin K
|
|
| CAS | NA | |
| PubChem CID | 156580681 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 361.4 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.759 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.082 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.507 | Plasma Protein Binding (PPB): | 95.49% |
| Volume Distribution (VD): | 1.606 | Fu: | 2.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.157 | CYP1A2-substrate: | 0.209 |
| CYP2C19-inhibitor: | 0.932 | CYP2C19-substrate: | 0.562 |
| CYP2C9-inhibitor: | 0.938 | CYP2C9-substrate: | 0.538 |
| CYP2D6-inhibitor: | 0.341 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.95 | CYP3A4-substrate: | 0.878 |
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ADMET: Excretion
| Clearance (CL): | 4.988 | Half-life (T1/2): | 0.111 |
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ADMET: Toxicity
| hERG Blockers: | 0.081 | Human Hepatotoxicity (H-HT): | 0.715 |
| Drug-inuced Liver Injury (DILI): | 0.903 | AMES Toxicity: | 0.405 |
| Rat Oral Acute Toxicity: | 0.713 | Maximum Recommended Daily Dose: | 0.579 |
| Skin Sensitization: | 0.033 | Carcinogencity: | 0.659 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.474 |
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*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 | ||
| ENC003272 |  |
0.759 | D0QV5T |  |
0.384 | ||
| ENC004348 |  |
0.674 | D0B1FE |  |
0.363 | ||
| ENC003223 |  |
0.670 | D0T5UL |  |
0.358 | ||
| ENC004609 |  |
0.663 | D08FTG |  |
0.355 | ||
| ENC004606 |  |
0.656 | D0E3OF |  |
0.352 | ||
| ENC004646 |  |
0.656 | D07VHR |  |
0.349 | ||
| ENC004647 |  |
0.656 | D0J6WW |  |
0.333 | ||
| ENC004605 |  |
0.656 | D0KS6W |  |
0.333 | ||
| ENC002940 |  |
0.640 | D0D4PB |  |
0.324 | ||
| ENC004645 |  |
0.629 | D03HCZ |  |
0.321 | ||