NPs Basic Information
|
Name |
Brevianamide R
|
| Molecular Formula | C22H25N3O3 | |
| IUPAC Name* |
(3Z)-8a-methoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CCCC4(C(=O)N3)OC
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|
| InChI |
InChI=1S/C22H25N3O3/c1-5-21(2,3)18-15(14-9-6-7-10-16(14)23-18)13-17-19(26)25-12-8-11-22(25,28-4)20(27)24-17/h5-7,9-10,13,23H,1,8,11-12H2,2-4H3,(H,24,27)/b17-13-
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| InChIKey |
RRSWIGIDOYZHAH-LGMDPLHJSA-N
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|
| Synonyms |
Brevianamide R
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|
| CAS | NA | |
| PubChem CID | 49831335 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 379.5 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.788 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.051 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 92.59% |
| Volume Distribution (VD): | 0.809 | Fu: | 4.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.849 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.838 | CYP2C9-substrate: | 0.816 |
| CYP2D6-inhibitor: | 0.722 | CYP2D6-substrate: | 0.613 |
| CYP3A4-inhibitor: | 0.941 | CYP3A4-substrate: | 0.929 |
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ADMET: Excretion
| Clearance (CL): | 3.563 | Half-life (T1/2): | 0.511 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.326 |
| Drug-inuced Liver Injury (DILI): | 0.94 | AMES Toxicity: | 0.139 |
| Rat Oral Acute Toxicity: | 0.961 | Maximum Recommended Daily Dose: | 0.131 |
| Skin Sensitization: | 0.322 | Carcinogencity: | 0.953 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.942 |
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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 | ||
| ENC002714 |  |
0.800 | D01PZD |  |
0.265 | ||
| ENC004440 |  |
0.685 | D01JGV |  |
0.264 | ||
| ENC004441 |  |
0.685 | D0U7GP |  |
0.264 | ||
| ENC002925 |  |
0.659 | D06GKN |  |
0.259 | ||
| ENC004932 |  |
0.659 | D05MQK |  |
0.256 | ||
| ENC002459 |  |
0.656 | D0Z9NZ |  |
0.255 | ||
| ENC002717 |  |
0.622 | D08VRO |  |
0.248 | ||
| ENC004928 |  |
0.594 | D0W7WC |  |
0.248 | ||
| ENC001957 |  |
0.582 | D0U7GK |  |
0.248 | ||
| ENC005569 |  |
0.582 | D08UGJ |  |
0.246 | ||