NPs Basic Information
|
Name |
Asperlenine B
|
| Molecular Formula | C19H20N2O4 | |
| IUPAC Name* |
4-[hydroxy(methoxy)methylidene]-7,7-dimethyl-6,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),10(17),11,13-tetraene-3,5-dione
|
|
| SMILES |
COC(O)=C1C(=O)NC(C)(C)C2Cc3cccc4[nH]cc(c34)C2C1=O
|
|
| InChI |
InChI=1S/C19H20N2O4/c1-19(2)11-7-9-5-4-6-12-13(9)10(8-20-12)14(11)16(22)15(17(23)21-19)18(24)25-3/h4-6,8,11,14,20,24H,7H2,1-3H3,(H,21,23)/t11-,14+/m1/s1
|
|
| InChIKey |
MJMNDHVOHJLBJC-RISCZKNCSA-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: | 340.38 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00000921 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.596 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.047 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.931 | Plasma Protein Binding (PPB): | 67.20% |
| Volume Distribution (VD): | 0.932 | Fu: | 35.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.204 | CYP1A2-substrate: | 0.935 |
| CYP2C19-inhibitor: | 0.683 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.067 | CYP2C9-substrate: | 0.524 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.418 |
| CYP3A4-inhibitor: | 0.847 | CYP3A4-substrate: | 0.74 |
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ADMET: Excretion
| Clearance (CL): | 4.133 | Half-life (T1/2): | 0.554 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.23 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.869 | Maximum Recommended Daily Dose: | 0.808 |
| Skin Sensitization: | 0.121 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.823 |
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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 |  |
0.568 | D0C1IW |  |
0.292 | ||
| ENC006111 |  |
0.500 | D0X7KB |  |
0.284 | ||
| ENC001993 |  |
0.374 | D05AHE |  |
0.284 | ||
| ENC001635 |  |
0.337 | D04JCN |  |
0.279 | ||
| ENC002408 |  |
0.323 | D0V3ZA |  |
0.263 | ||
| ENC003747 |  |
0.317 | D02IQY |  |
0.262 | ||
| ENC006109 |  |
0.308 | D04EGX |  |
0.256 | ||
| ENC004347 |  |
0.304 | D09NNH |  |
0.255 | ||
| ENC004346 |  |
0.304 | D0SP3D |  |
0.255 | ||
| ENC005918 |  |
0.304 | D01TSI |  |
0.247 | ||