NPs Basic Information
|
Name |
Brevianamide Q
|
| Molecular Formula | C21H23N3O3 | |
| IUPAC Name* |
(3Z)-8a-hydroxy-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
|
|
| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CCCC4(C(=O)N3)O
|
|
| InChI |
InChI=1S/C21H23N3O3/c1-4-20(2,3)17-14(13-8-5-6-9-15(13)22-17)12-16-18(25)24-11-7-10-21(24,27)19(26)23-16/h4-6,8-9,12,22,27H,1,7,10-11H2,2-3H3,(H,23,26)/b16-12-
|
|
| InChIKey |
ZYCIAQNYHXTHMV-VBKFSLOCSA-N
|
|
| Synonyms |
Brevianamide Q
|
|
| CAS | NA | |
| PubChem CID | 49831334 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 365.4 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.577 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.007 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 91.30% |
| Volume Distribution (VD): | 0.851 | Fu: | 5.47% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.373 | CYP1A2-substrate: | 0.769 |
| CYP2C19-inhibitor: | 0.88 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.84 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.722 | CYP2D6-substrate: | 0.401 |
| CYP3A4-inhibitor: | 0.933 | CYP3A4-substrate: | 0.922 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.692 | Half-life (T1/2): | 0.598 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.242 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.966 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.187 | Carcinogencity: | 0.889 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.961 |
——————————————————————————————————————————
*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 | ||
| ENC002715 |  |
0.800 | D01PZD |  |
0.273 | ||
| ENC004440 |  |
0.747 | D06GKN |  |
0.266 | ||
| ENC004441 |  |
0.747 | D0Z9NZ |  |
0.263 | ||
| ENC004932 |  |
0.682 | D05MQK |  |
0.262 | ||
| ENC002925 |  |
0.682 | D0U7GK |  |
0.255 | ||
| ENC002717 |  |
0.663 | D0W7WC |  |
0.254 | ||
| ENC004928 |  |
0.630 | D08VRO |  |
0.254 | ||
| ENC002459 |  |
0.604 | D08UMH |  |
0.253 | ||
| ENC005569 |  |
0.584 | D08UGJ |  |
0.252 | ||
| ENC001957 |  |
0.584 | D01JGV |  |
0.250 | ||