NPs Basic Information
|
Name |
monascuspyrrole
|
| Molecular Formula | C13H17NO5 | |
| IUPAC Name* |
methyl3-[5-acetyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate
|
|
| SMILES |
COC(=O)CCc1c[nH]c(C(C)=O)c1CC(=O)OC
|
|
| InChI |
InChI=1S/C13H17NO5/c1-8(15)13-10(6-12(17)19-3)9(7-14-13)4-5-11(16)18-2/h7,14H,4-6H2,1-3H3
|
|
| InChIKey |
APGOMUSZAWBZHE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 267.28 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.623 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.065 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.977 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 33.40% |
| Volume Distribution (VD): | 0.585 | Fu: | 70.93% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.701 | CYP1A2-substrate: | 0.655 |
| CYP2C19-inhibitor: | 0.89 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.257 | CYP2C9-substrate: | 0.69 |
| CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.378 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.34 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.255 | Half-life (T1/2): | 0.947 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.58 |
| Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.43 |
| Skin Sensitization: | 0.63 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.273 |
| Respiratory Toxicity: | 0.139 |
——————————————————————————————————————————
*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 | ||
| ENC000234 |  |
0.400 | D0OL6O |  |
0.283 | ||
| ENC004525 |  |
0.378 | D0T5OX |  |
0.273 | ||
| ENC004526 |  |
0.364 | D0AN7B |  |
0.253 | ||
| ENC004527 |  |
0.350 | D03XTC |  |
0.253 | ||
| ENC004483 |  |
0.329 | D09ELP |  |
0.245 | ||
| ENC001036 |  |
0.311 | D0Q6DX |  |
0.233 | ||
| ENC003372 |  |
0.309 | D0A7MY |  |
0.222 | ||
| ENC004288 |  |
0.303 | D04OSE |  |
0.216 | ||
| ENC004671 |  |
0.301 | D0I5HV |  |
0.214 | ||
| ENC004970 |  |
0.296 | D0HD9K |  |
0.208 | ||