NPs Basic Information
|
Name |
3-Hydroxyprotuboxepin K
|
| Molecular Formula | C23H25N3O3 | |
| IUPAC Name* |
4-benzyl-1-hydroxy-1-(2-methylbutan-2-yl)-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
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|
| SMILES |
CCC(C)(C)C1(O)NC(=O)C(Cc2ccccc2)n2c1nc1ccccc1c2=O
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|
| InChI |
InChI=1S/C23H25N3O3/c1-4-22(2,3)23(29)21-24-17-13-9-8-12-16(17)20(28)26(21)18(19(27)25-23)14-15-10-6-5-7-11-15/h5-13,18,29H,4,14H2,1-3H3,(H,25,27)/t18-,23+/m1/s1
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|
| InChIKey |
SDRDHTWMBVTPKU-JPYJTQIMSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 391.47 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00002450 |
| Pgp-inhibitor: | 0.197 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.669 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.737 | Plasma Protein Binding (PPB): | 94.87% |
| Volume Distribution (VD): | 0.757 | Fu: | 3.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.17 | CYP1A2-substrate: | 0.187 |
| CYP2C19-inhibitor: | 0.863 | CYP2C19-substrate: | 0.77 |
| CYP2C9-inhibitor: | 0.913 | CYP2C9-substrate: | 0.509 |
| CYP2D6-inhibitor: | 0.127 | CYP2D6-substrate: | 0.282 |
| CYP3A4-inhibitor: | 0.787 | CYP3A4-substrate: | 0.916 |
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ADMET: Excretion
| Clearance (CL): | 6.502 | Half-life (T1/2): | 0.311 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.268 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.534 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.055 | Carcinogencity: | 0.408 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.737 |
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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 | ||
| ENC004348 |  |
0.716 | D0QV5T |  |
0.356 | ||
| ENC003272 |  |
0.630 | D0B1FE |  |
0.347 | ||
| ENC004605 |  |
0.629 | D08FTG |  |
0.340 | ||
| ENC004646 |  |
0.629 | D0E3OF |  |
0.339 | ||
| ENC004267 |  |
0.629 | D07VHR |  |
0.336 | ||
| ENC004606 |  |
0.629 | D0E4DW |  |
0.333 | ||
| ENC002940 |  |
0.613 | D0J5YC |  |
0.325 | ||
| ENC004647 |  |
0.596 | D0KS6W |  |
0.320 | ||
| ENC003764 |  |
0.525 | D0T5UL |  |
0.317 | ||
| ENC004608 |  |
0.509 | D0D4PB |  |
0.313 | ||