NPs Basic Information
|
Name |
brevianamide K
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| Molecular Formula | C21H21N3O2 | |
| IUPAC Name* |
(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7-dihydropyrrolo[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)N4CCC=C4C(=O)N3
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| InChI |
InChI=1S/C21H21N3O2/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/h4-6,8-10,12,22H,1,7,11H2,2-3H3,(H,23,25)/b16-12-
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| InChIKey |
VLLSKMDBWJJQDE-VBKFSLOCSA-N
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| Synonyms |
brevianamide K; (3Z)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
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| CAS | NA | |
| PubChem CID | 71596533 | |
| 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: | 347.4 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.712 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.386 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.105 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 96.19% |
| Volume Distribution (VD): | 0.835 | Fu: | 1.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.873 |
| CYP2C19-inhibitor: | 0.891 | CYP2C19-substrate: | 0.279 |
| CYP2C9-inhibitor: | 0.803 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.718 | CYP2D6-substrate: | 0.85 |
| CYP3A4-inhibitor: | 0.943 | CYP3A4-substrate: | 0.632 |
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ADMET: Excretion
| Clearance (CL): | 3.405 | Half-life (T1/2): | 0.273 |
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ADMET: Toxicity
| hERG Blockers: | 0.135 | Human Hepatotoxicity (H-HT): | 0.504 |
| Drug-inuced Liver Injury (DILI): | 0.731 | AMES Toxicity: | 0.773 |
| Rat Oral Acute Toxicity: | 0.956 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.541 | Carcinogencity: | 0.92 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC002446 |  |
0.655 | D01PZD |  |
0.278 | ||
| ENC002925 |  |
0.570 | D05MQK |  |
0.276 | ||
| ENC004932 |  |
0.570 | D06GKN |  |
0.271 | ||
| ENC002714 |  |
0.558 | D0W7WC |  |
0.269 | ||
| ENC004441 |  |
0.546 | D08VRO |  |
0.268 | ||
| ENC004440 |  |
0.546 | D01JGV |  |
0.254 | ||
| ENC005569 |  |
0.544 | D0U7GP |  |
0.254 | ||
| ENC001957 |  |
0.544 | D0AV3G |  |
0.250 | ||
| ENC004928 |  |
0.542 | D08EOD |  |
0.239 | ||
| ENC002715 |  |
0.541 | D03GET |  |
0.239 | ||