NPs Basic Information
|
Name |
Brasilamide F
|
| Molecular Formula | C15H21NO4 | |
| IUPAC Name* |
(E)-3-[4-[4-hydroxy-4-(hydroxymethyl)cyclohexyl]furan-2-yl]-2-methylprop-2-enamide
|
|
| SMILES |
C/C(=C\C1=CC(=CO1)C2CCC(CC2)(CO)O)/C(=O)N
|
|
| InChI |
InChI=1S/C15H21NO4/c1-10(14(16)18)6-13-7-12(8-20-13)11-2-4-15(19,9-17)5-3-11/h6-8,11,17,19H,2-5,9H2,1H3,(H2,16,18)/b10-6+
|
|
| InChIKey |
HWRRWZCNCOHDDZ-UXBLZVDNSA-N
|
|
| Synonyms |
Brasilamide F; CHEMBL3581378
|
|
| CAS | NA | |
| PubChem CID | 122178807 | |
| ChEMBL ID | CHEMBL3581378 |
*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: | 279.33 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.735 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.408 | MDCK Permeability: | 0.00003130 |
| Pgp-inhibitor: | 0.972 | Pgp-substrate: | 0.803 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.103 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.758 | Plasma Protein Binding (PPB): | 85.25% |
| Volume Distribution (VD): | 0.614 | Fu: | 21.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.244 | CYP1A2-substrate: | 0.236 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.075 |
| CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.094 |
| CYP2D6-inhibitor: | 0.335 | CYP2D6-substrate: | 0.523 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 10.627 | Half-life (T1/2): | 0.305 |
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ADMET: Toxicity
| hERG Blockers: | 0.087 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.104 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.98 | Maximum Recommended Daily Dose: | 0.188 |
| Skin Sensitization: | 0.091 | Carcinogencity: | 0.88 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.038 |
| Respiratory Toxicity: | 0.051 |
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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 | ||
| ENC005512 |  |
0.267 | D0D1SG |  |
0.212 | ||
| ENC000844 |  |
0.235 | D0KR5B |  |
0.212 | ||
| ENC002216 |  |
0.231 | D0IX6I |  |
0.212 | ||
| ENC002603 |  |
0.231 | D0IL7L |  |
0.212 | ||
| ENC004192 |  |
0.230 | D02CNR |  |
0.211 | ||
| ENC004193 |  |
0.230 | D0R7JT |  |
0.208 | ||
| ENC001384 |  |
0.228 | D04GJN |  |
0.206 | ||
| ENC004009 |  |
0.227 | D04BCW |  |
0.204 | ||
| ENC004919 |  |
0.227 | D06AEO |  |
0.200 | ||
| ENC003912 |  |
0.226 | D0T7ZQ |  |
0.200 | ||