NPs Basic Information
|
Name |
Versicomide E
|
| Molecular Formula | C19H25N3O4 | |
| IUPAC Name* |
1-butan-2-yl-10-hydroxy-8-methoxy-4-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
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|
| SMILES |
CCC(C)C1NC(=O)C(C(C)C)n2c1nc1c(O)cc(OC)cc1c2=O
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|
| InChI |
InChI=1S/C19H25N3O4/c1-6-10(4)14-17-20-15-12(7-11(26-5)8-13(15)23)19(25)22(17)16(9(2)3)18(24)21-14/h7-10,14,16,23H,6H2,1-5H3,(H,21,24)/t10-,14-,16-/m1/s1
|
|
| InChIKey |
YPDHGLBRSCHPNJ-QSGSBWRWSA-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: | 2.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.874 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.739 | MDCK Permeability: | 0.00000886 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.318 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.225 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.266 | Plasma Protein Binding (PPB): | 93.84% |
| Volume Distribution (VD): | 1.013 | Fu: | 5.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.224 |
| CYP2C19-inhibitor: | 0.568 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.809 | CYP2C9-substrate: | 0.503 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.908 | CYP3A4-substrate: | 0.716 |
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ADMET: Excretion
| Clearance (CL): | 8.325 | Half-life (T1/2): | 0.181 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.415 |
| Drug-inuced Liver Injury (DILI): | 0.821 | AMES Toxicity: | 0.08 |
| Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.791 |
| Skin Sensitization: | 0.039 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.859 |
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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 | ||
| ENC005444 |  |
0.505 | D00WVW |  |
0.252 | ||
| ENC004609 |  |
0.404 | D0F4ZY |  |
0.235 | ||
| ENC004267 |  |
0.361 | D0Z1WA |  |
0.233 | ||
| ENC002723 |  |
0.341 | D09PJX |  |
0.229 | ||
| ENC005156 |  |
0.337 | D0QD1G |  |
0.222 | ||
| ENC004973 |  |
0.329 | D02PMO |  |
0.219 | ||
| ENC003223 |  |
0.327 | D0Z4XW |  |
0.217 | ||
| ENC002633 |  |
0.326 | D0O6KE |  |
0.216 | ||
| ENC002959 |  |
0.312 | D0G5UB |  |
0.215 | ||
| ENC005159 |  |
0.309 | D04UTT |  |
0.213 | ||