NPs Basic Information
|
Name |
aspergiamide B
|
| Molecular Formula | C21H23N3O4 | |
| IUPAC Name* |
3-[5-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-3,6-dioxopiperazin-2-yl]propanoicacid
|
|
| SMILES |
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C(CCC(=O)O)NC1=O
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|
| InChI |
InChI=1S/C21H23N3O4/c1-4-21(2,3)18-13(12-7-5-6-8-14(12)22-18)11-16-20(28)23-15(19(27)24-16)9-10-17(25)26/h4-8,11,15,22H,1,9-10H2,2-3H3,(H,23,28)(H,24,27)(H,25,26)/b16-11-/t15-/m1/s1
|
|
| InChIKey |
PKLLYVKYBUGMRR-DFSFMLJYSA-N
|
|
| 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: | 381.43 | ALogp: | 2.5 |
| HBD: | 4 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.455 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.983 | MDCK Permeability: | 0.00000556 |
| Pgp-inhibitor: | 0.095 | Pgp-substrate: | 0.63 |
| Human Intestinal Absorption (HIA): | 0.693 | 20% Bioavailability (F20%): | 0.748 |
| 30% Bioavailability (F30%): | 0.079 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 93.15% |
| Volume Distribution (VD): | 0.559 | Fu: | 2.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.685 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.28 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.203 | CYP2C9-substrate: | 0.8 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.864 | CYP3A4-substrate: | 0.663 |
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ADMET: Excretion
| Clearance (CL): | 5.142 | Half-life (T1/2): | 0.929 |
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ADMET: Toxicity
| hERG Blockers: | 0.074 | Human Hepatotoxicity (H-HT): | 0.522 |
| Drug-inuced Liver Injury (DILI): | 0.854 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.994 | Maximum Recommended Daily Dose: | 0.79 |
| Skin Sensitization: | 0.393 | Carcinogencity: | 0.665 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.064 |
| Respiratory Toxicity: | 0.991 |
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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 | ||
| ENC004926 |  |
0.810 | D01PZD |  |
0.280 | ||
| ENC002895 |  |
0.802 | D0W7WC |  |
0.270 | ||
| ENC001957 |  |
0.723 | D0E3SH |  |
0.267 | ||
| ENC005569 |  |
0.723 | D08VRO |  |
0.260 | ||
| ENC002717 |  |
0.629 | D05EJG |  |
0.253 | ||
| ENC002459 |  |
0.591 | D0BV3J |  |
0.248 | ||
| ENC004928 |  |
0.583 | D0H5MB |  |
0.248 | ||
| ENC004932 |  |
0.579 | D0P3JU |  |
0.241 | ||
| ENC002925 |  |
0.579 | D0Y7RW |  |
0.240 | ||
| ENC004441 |  |
0.540 | D03KOZ |  |
0.239 | ||