NPs Basic Information
|
Name |
aspergiamide E
|
| Molecular Formula | C22H27N3O3 | |
| IUPAC Name* |
3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
C=CC(C)(C)c1[nH]c2ccccc2c1C(OC)C1NC(=O)C2CCCN2C1=O
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| InChI |
InChI=1S/C22H27N3O3/c1-5-22(2,3)19-16(13-9-6-7-10-14(13)23-19)18(28-4)17-21(27)25-12-8-11-15(25)20(26)24-17/h5-7,9-10,15,17-18,23H,1,8,11-12H2,2-4H3,(H,24,26)/t15-,17-,18-/m1/s1
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| InChIKey |
TXPZMZQXUXIXFH-KBAYOESNSA-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: | 381.48 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.878 | Plasma Protein Binding (PPB): | 88.04% |
| Volume Distribution (VD): | 0.82 | Fu: | 9.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.431 |
| CYP2C19-inhibitor: | 0.285 | CYP2C19-substrate: | 0.783 |
| CYP2C9-inhibitor: | 0.284 | CYP2C9-substrate: | 0.766 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.567 |
| CYP3A4-inhibitor: | 0.911 | CYP3A4-substrate: | 0.714 |
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ADMET: Excretion
| Clearance (CL): | 1.806 | Half-life (T1/2): | 0.302 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.446 |
| Drug-inuced Liver Injury (DILI): | 0.455 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.901 | Maximum Recommended Daily Dose: | 0.436 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.942 |
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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 | ||
| ENC004929 |  |
0.821 | D01JGV |  |
0.297 | ||
| ENC000981 |  |
0.697 | D0U7GP |  |
0.297 | ||
| ENC004933 |  |
0.697 | D0H4JM |  |
0.286 | ||
| ENC002925 |  |
0.606 | D05MQK |  |
0.286 | ||
| ENC004932 |  |
0.606 | D0U7GK |  |
0.272 | ||
| ENC004439 |  |
0.570 | D08VRO |  |
0.268 | ||
| ENC001926 |  |
0.505 | D0Q5NX |  |
0.260 | ||
| ENC002715 |  |
0.486 | D02IQY |  |
0.255 | ||
| ENC004928 |  |
0.485 | D0K0KH |  |
0.252 | ||
| ENC002631 |  |
0.485 | D06YFA |  |
0.247 | ||