NPs Basic Information
|
Name |
acremokaloid A
|
| Molecular Formula | C14H19NO2 | |
| IUPAC Name* |
1-(2-hydroxyethyl)-3,5-dimethyl-2-penta-1,3-dienylpyridin-4-one
|
|
| SMILES |
CC=CC=Cc1c(C)c(=O)c(C)cn1CCO
|
|
| InChI |
InChI=1S/C14H19NO2/c1-4-5-6-7-13-12(3)14(17)11(2)10-15(13)8-9-16/h4-7,10,16H,8-9H2,1-3H3/b5-4+,7-6+
|
|
| InChIKey |
NBCXWKJHTWQTBF-YTXTXJHMSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 233.31 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.812 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.498 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.527 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.838 | Plasma Protein Binding (PPB): | 70.88% |
| Volume Distribution (VD): | 1.106 | Fu: | 28.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.652 | CYP1A2-substrate: | 0.887 |
| CYP2C19-inhibitor: | 0.255 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.653 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.906 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.631 |
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ADMET: Excretion
| Clearance (CL): | 6.023 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.892 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.954 |
| Rat Oral Acute Toxicity: | 0.681 | Maximum Recommended Daily Dose: | 0.599 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.885 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.491 |
| Respiratory Toxicity: | 0.844 |
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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 | ||
| ENC001748 |  |
0.358 | D05QDC |  |
0.222 | ||
| ENC002528 |  |
0.338 | D0A2ZX |  |
0.219 | ||
| ENC004049 |  |
0.333 | D07JGT |  |
0.211 | ||
| ENC003885 |  |
0.318 | D0B1IP |  |
0.208 | ||
| ENC005051 |  |
0.315 | D0B0SH |  |
0.195 | ||
| ENC002196 |  |
0.310 | D0T3NY |  |
0.192 | ||
| ENC005052 |  |
0.303 | D02PWM |  |
0.190 | ||
| ENC004210 |  |
0.297 | D0Z8EX |  |
0.184 | ||
| ENC005984 |  |
0.286 | D0L5FY |  |
0.182 | ||
| ENC003757 |  |
0.280 | D0B5MP |  |
0.182 | ||