NPs Basic Information
|
Name |
aspergiamide D
|
| Molecular Formula | C21H25N3O3 | |
| IUPAC Name* |
3-[hydroxy-[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(O)C1NC(=O)C2CCCN2C1=O
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|
| InChI |
InChI=1S/C21H25N3O3/c1-4-21(2,3)18-15(12-8-5-6-9-13(12)22-18)17(25)16-20(27)24-11-7-10-14(24)19(26)23-16/h4-6,8-9,14,16-17,22,25H,1,7,10-11H2,2-3H3,(H,23,26)/t14-,16-,17+/m0/s1
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| InChIKey |
HHISXAMXDOTYRX-BHYGNILZSA-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: | 2.2 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.727 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.069 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.908 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.063 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.678 | Plasma Protein Binding (PPB): | 87.63% |
| Volume Distribution (VD): | 1.428 | Fu: | 13.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.144 | CYP1A2-substrate: | 0.433 |
| CYP2C19-inhibitor: | 0.145 | CYP2C19-substrate: | 0.37 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.574 |
| CYP2D6-inhibitor: | 0.394 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.596 | CYP3A4-substrate: | 0.613 |
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ADMET: Excretion
| Clearance (CL): | 1.94 | Half-life (T1/2): | 0.338 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.193 |
| Drug-inuced Liver Injury (DILI): | 0.365 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.894 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.065 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC004930 |  |
0.821 | D05MQK |  |
0.293 | ||
| ENC004933 |  |
0.721 | D01JGV |  |
0.282 | ||
| ENC000981 |  |
0.721 | D0U7GP |  |
0.282 | ||
| ENC004439 |  |
0.663 | D0H4JM |  |
0.282 | ||
| ENC002925 |  |
0.626 | D0U7GK |  |
0.280 | ||
| ENC004932 |  |
0.626 | D08VRO |  |
0.274 | ||
| ENC001926 |  |
0.520 | D0Q5NX |  |
0.267 | ||
| ENC004928 |  |
0.515 | D02IQY |  |
0.260 | ||
| ENC004610 |  |
0.495 | D01TSI |  |
0.253 | ||
| ENC000975 |  |
0.495 | D06YFA |  |
0.252 | ||