NPs Basic Information
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Name |
epi-deoxybrevianamide E
|
| Molecular Formula | C21H25N3O2 | |
| IUPAC Name* |
3-[[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]c2ccccc2c1CC1NC(=O)C2CCCN2C1=O
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| InChI |
InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)
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| InChIKey |
KUGNSEAHJVSMAJ-UHFFFAOYSA-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: | 351.45 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.829 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.912 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.777 | Plasma Protein Binding (PPB): | 83.29% |
| Volume Distribution (VD): | 0.809 | Fu: | 10.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.094 | CYP1A2-substrate: | 0.555 |
| CYP2C19-inhibitor: | 0.765 | CYP2C19-substrate: | 0.426 |
| CYP2C9-inhibitor: | 0.465 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.111 | CYP2D6-substrate: | 0.754 |
| CYP3A4-inhibitor: | 0.928 | CYP3A4-substrate: | 0.651 |
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ADMET: Excretion
| Clearance (CL): | 1.826 | Half-life (T1/2): | 0.35 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.625 |
| Drug-inuced Liver Injury (DILI): | 0.243 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.694 |
| Skin Sensitization: | 0.345 | Carcinogencity: | 0.141 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC000981 |  |
1.000 | D05MQK |  |
0.298 | ||
| ENC004929 |  |
0.721 | D08VRO |  |
0.289 | ||
| ENC004930 |  |
0.697 | D09ZIO |  |
0.289 | ||
| ENC001926 |  |
0.690 | D0U7GP |  |
0.287 | ||
| ENC002631 |  |
0.655 | D01JGV |  |
0.287 | ||
| ENC002925 |  |
0.640 | D0U7GK |  |
0.286 | ||
| ENC004932 |  |
0.640 | D0H4JM |  |
0.276 | ||
| ENC000975 |  |
0.614 | D0Q5NX |  |
0.273 | ||
| ENC004610 |  |
0.614 | D02DMQ |  |
0.269 | ||
| ENC003217 |  |
0.595 | D04ACW |  |
0.265 | ||