NPs Basic Information
|
Name |
aspergiamide C
|
| Molecular Formula | C21H23N3O3 | |
| IUPAC Name* |
7-hydroxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C2CC(O)CN2C1=O
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| InChI |
InChI=1S/C21H23N3O3/c1-4-21(2,3)18-14(13-7-5-6-8-15(13)22-18)10-16-20(27)24-11-12(25)9-17(24)19(26)23-16/h4-8,10,12,17,22,25H,1,9,11H2,2-3H3,(H,23,26)/b16-10-/t12-,17-/m0/s1
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| InChIKey |
OOTWRQKJVJLMKU-YJJGAYOASA-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: | 365.43 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.325 | MDCK Permeability: | 0.00000841 |
| Pgp-inhibitor: | 0.9 | Pgp-substrate: | 0.126 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.326 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.693 | Plasma Protein Binding (PPB): | 92.73% |
| Volume Distribution (VD): | 1.272 | Fu: | 12.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.792 | CYP1A2-substrate: | 0.209 |
| CYP2C19-inhibitor: | 0.637 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.659 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.714 | CYP2D6-substrate: | 0.644 |
| CYP3A4-inhibitor: | 0.831 | CYP3A4-substrate: | 0.376 |
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ADMET: Excretion
| Clearance (CL): | 4.004 | Half-life (T1/2): | 0.258 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.22 |
| Drug-inuced Liver Injury (DILI): | 0.555 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.744 | Maximum Recommended Daily Dose: | 0.88 |
| Skin Sensitization: | 0.059 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC004932 |  |
0.762 | D0U7GK |  |
0.306 | ||
| ENC002925 |  |
0.762 | D05MQK |  |
0.282 | ||
| ENC004440 |  |
0.652 | D0U7GP |  |
0.282 | ||
| ENC004441 |  |
0.652 | D01JGV |  |
0.282 | ||
| ENC005569 |  |
0.640 | D0H4JM |  |
0.282 | ||
| ENC001957 |  |
0.640 | D01PZD |  |
0.273 | ||
| ENC002895 |  |
0.636 | D0Q5NX |  |
0.267 | ||
| ENC002714 |  |
0.630 | D0A3ZU |  |
0.262 | ||
| ENC004926 |  |
0.596 | D06GKN |  |
0.255 | ||
| ENC002715 |  |
0.594 | D0W7WC |  |
0.254 | ||