NPs Basic Information
|
Name |
Versicomide F
|
| Molecular Formula | C19H25N3O4 | |
| IUPAC Name* |
1-butan-2-yl-1-hydroxy-8-methoxy-4-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
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| SMILES |
CCC(C)C1(O)NC(=O)C(C(C)C)n2c1nc1ccc(OC)cc1c2=O
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| InChI |
InChI=1S/C19H25N3O4/c1-6-11(4)19(25)18-20-14-8-7-12(26-5)9-13(14)17(24)22(18)15(10(2)3)16(23)21-19/h7-11,15,25H,6H2,1-5H3,(H,21,23)/t11?,15-,19+/m0/s1
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|
| InChIKey |
IYHAGJZYRGYJDU-QVVSNKOQSA-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: | 359.43 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.875 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.763 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.072 |
| Human Intestinal Absorption (HIA): | 0.054 | 20% Bioavailability (F20%): | 0.471 |
| 30% Bioavailability (F30%): | 0.941 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 87.78% |
| Volume Distribution (VD): | 0.843 | Fu: | 6.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.458 |
| CYP2C19-inhibitor: | 0.449 | CYP2C19-substrate: | 0.866 |
| CYP2C9-inhibitor: | 0.602 | CYP2C9-substrate: | 0.316 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.649 | CYP3A4-substrate: | 0.819 |
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ADMET: Excretion
| Clearance (CL): | 8.61 | Half-life (T1/2): | 0.238 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.389 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.424 | Maximum Recommended Daily Dose: | 0.654 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.772 |
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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 | ||
| ENC005443 |  |
0.505 | D01XNB |  |
0.280 | ||
| ENC004348 |  |
0.394 | D0C6DT |  |
0.280 | ||
| ENC004645 |  |
0.336 | D09GYT |  |
0.264 | ||
| ENC003764 |  |
0.323 | D02PMO |  |
0.258 | ||
| ENC004267 |  |
0.301 | D0F4ZY |  |
0.256 | ||
| ENC003601 |  |
0.295 | D0Z4XW |  |
0.256 | ||
| ENC004609 |  |
0.292 | D0AN7B |  |
0.255 | ||
| ENC004647 |  |
0.289 | D0R1RS |  |
0.252 | ||
| ENC005688 |  |
0.286 | D0Z1WA |  |
0.245 | ||
| ENC002846 |  |
0.285 | D0DJ1B |  |
0.245 | ||