NPs Basic Information
|
Name |
brevianamide W
|
| Molecular Formula | C21H23N3O2 | |
| IUPAC Name* |
3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)C2CCCN2C1=O
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|
| InChI |
InChI=1S/C21H23N3O2/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/h4-6,8-9,12,17,22H,1,7,10-11H2,2-3H3,(H,23,25)/b16-12-
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|
| InChIKey |
OLIPWSSLWWMAAT-VBKFSLOCSA-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: | 349.43 | ALogp: | 3.1 |
| 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: | 0.652 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.923 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.057 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 97.01% |
| Volume Distribution (VD): | 0.65 | Fu: | 1.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.582 | CYP1A2-substrate: | 0.822 |
| CYP2C19-inhibitor: | 0.762 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.825 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.822 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.863 | CYP3A4-substrate: | 0.514 |
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ADMET: Excretion
| Clearance (CL): | 3.153 | Half-life (T1/2): | 0.588 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.404 |
| Drug-inuced Liver Injury (DILI): | 0.774 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.424 | Maximum Recommended Daily Dose: | 0.632 |
| Skin Sensitization: | 0.082 | Carcinogencity: | 0.611 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.039 |
| Respiratory Toxicity: | 0.884 |
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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 | ||
 |
D0U7GK |  |
0.326 | ||||
|
D0Q5NX |  |
0.313 | ||||
|
D05MQK |  |
0.287 | ||||
|
D0A3ZU |  |
0.280 | ||||
|
D08VRO |  |
0.279 | ||||
|
D01PZD |  |
0.278 | ||||
|
D0U7GP |  |
0.276 | ||||
|
D01JGV |  |
0.276 | ||||
|
D06GKN |  |
0.271 | ||||
|
D0H4JM |  |
0.265 | ||||