NPs Basic Information
|
Name |
aspergiamide A
|
| Molecular Formula | C21H25N3O3 | |
| IUPAC Name* |
3-(3-hydroxypropyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C(CCCO)NC1=O
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|
| InChI |
InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-17-20(27)23-16(10-7-11-25)19(26)24-17/h4-6,8-9,12,16,22,25H,1,7,10-11H2,2-3H3,(H,23,27)(H,24,26)/b17-12-/t16-/m1/s1
|
|
| InChIKey |
PXNVGXZLUCZOTE-WISAJEAXSA-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: | 367.45 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.227 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.985 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.866 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 97.59% |
| Volume Distribution (VD): | 0.442 | Fu: | 2.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.162 | CYP1A2-substrate: | 0.794 |
| CYP2C19-inhibitor: | 0.184 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.407 | CYP2C9-substrate: | 0.779 |
| CYP2D6-inhibitor: | 0.43 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.698 | CYP3A4-substrate: | 0.583 |
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ADMET: Excretion
| Clearance (CL): | 3.543 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.388 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.718 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.109 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.983 |
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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 | ||
| ENC002895 |  |
0.846 | D01PZD |  |
0.286 | ||
| ENC004927 |  |
0.810 | D0E3SH |  |
0.261 | ||
| ENC005569 |  |
0.741 | D0W7WC |  |
0.254 | ||
| ENC001957 |  |
0.741 | D0AV3G |  |
0.237 | ||
| ENC002717 |  |
0.644 | D08VRO |  |
0.234 | ||
| ENC002459 |  |
0.604 | D06ZPS |  |
0.233 | ||
| ENC004928 |  |
0.596 | D05MQK |  |
0.233 | ||
| ENC004932 |  |
0.591 | D0Y7RW |  |
0.232 | ||
| ENC002925 |  |
0.591 | D0H5MB |  |
0.232 | ||
| ENC004440 |  |
0.551 | D05EPM |  |
0.232 | ||