NPs Basic Information
|
Name |
asperlentulus
|
| Molecular Formula | C19H20N2O3 | |
| IUPAC Name* |
1-(5,5-dimethyl-3-oxo-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),8(15),9,11-tetraen-4-yl)butane-1,3-dione
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| SMILES |
CC(=O)CC(=O)N1C(=O)C2c3c[nH]c4cccc(c34)CC2C1(C)C
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|
| InChI |
InChI=1S/C19H20N2O3/c1-10(22)7-15(23)21-18(24)17-12-9-20-14-6-4-5-11(16(12)14)8-13(17)19(21,2)3/h4-6,9,13,17,20H,7-8H2,1-3H3/t13-,17+/m1/s1
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|
| InChIKey |
NHXKXNQOTMRWNZ-DYVFJYSZSA-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: | 324.38 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.861 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.841 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.277 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.344 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.945 | Plasma Protein Binding (PPB): | 86.80% |
| Volume Distribution (VD): | 0.573 | Fu: | 6.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.331 | CYP1A2-substrate: | 0.855 |
| CYP2C19-inhibitor: | 0.924 | CYP2C19-substrate: | 0.866 |
| CYP2C9-inhibitor: | 0.892 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.513 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.884 | CYP3A4-substrate: | 0.879 |
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ADMET: Excretion
| Clearance (CL): | 8.984 | Half-life (T1/2): | 0.784 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.236 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.392 | Maximum Recommended Daily Dose: | 0.86 |
| Skin Sensitization: | 0.625 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.733 |
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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 | ||
| ENC003506 |  |
0.517 | D0X7KB |  |
0.330 | ||
| ENC006110 |  |
0.500 | D0C1IW |  |
0.327 | ||
| ENC001993 |  |
0.386 | D05AHE |  |
0.317 | ||
| ENC001635 |  |
0.376 | D04EGX |  |
0.314 | ||
| ENC002408 |  |
0.333 | D04JCN |  |
0.313 | ||
| ENC004047 |  |
0.319 | D02IQY |  |
0.285 | ||
| ENC006109 |  |
0.317 | D0V3ZA |  |
0.277 | ||
| ENC003722 |  |
0.315 | D06TQZ |  |
0.271 | ||
| ENC004871 |  |
0.291 | D0A0JH |  |
0.270 | ||
| ENC005470 |  |
0.287 | D09NNH |  |
0.268 | ||