NPs Basic Information
|
Name |
albifipyrrol C
|
| Molecular Formula | C12H17NO4 | |
| IUPAC Name* |
methyl4-[3-acetyl-4-(hydroxymethyl)pyrrol-1-yl]butanoate
|
|
| SMILES |
COC(=O)CCCn1cc(CO)c(C(C)=O)c1
|
|
| InChI |
InChI=1S/C12H17NO4/c1-9(15)11-7-13(6-10(11)8-14)5-3-4-12(16)17-2/h6-7,14H,3-5,8H2,1-2H3
|
|
| InChIKey |
IFOQHBUSUKKXEQ-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: | 239.27 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.604 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.423 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.064 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.252 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.546 | Plasma Protein Binding (PPB): | 17.28% |
| Volume Distribution (VD): | 1.409 | Fu: | 78.61% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.59 |
| CYP2C19-inhibitor: | 0.56 | CYP2C19-substrate: | 0.088 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.255 |
| CYP2D6-inhibitor: | 0.49 | CYP2D6-substrate: | 0.14 |
| CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.376 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.404 | Half-life (T1/2): | 0.949 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.891 | AMES Toxicity: | 0.186 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.102 |
| Skin Sensitization: | 0.175 | Carcinogencity: | 0.633 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.024 |
——————————————————————————————————————————
*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 | ||
| ENC004481 |  |
0.448 | D0OL6O |  |
0.309 | ||
| ENC001036 |  |
0.415 | D0HD9K |  |
0.261 | ||
| ENC004482 |  |
0.389 | D0NU2H |  |
0.254 | ||
| ENC006075 |  |
0.369 | D03XTC |  |
0.253 | ||
| ENC004671 |  |
0.355 | D0T5OX |  |
0.235 | ||
| ENC000516 |  |
0.355 | D0GY5Z |  |
0.227 | ||
| ENC005278 |  |
0.352 | D0AY7K |  |
0.227 | ||
| ENC000235 |  |
0.346 | D0ZI4H |  |
0.225 | ||
| ENC001253 |  |
0.339 | D0VT8P |  |
0.222 | ||
| ENC003372 |  |
0.333 | D05PHH |  |
0.222 | ||