NPs Basic Information
|
Name |
Endostemonine J
|
| Molecular Formula | C15H22N2O5 | |
| IUPAC Name* |
7-(4-acetamido-1H-pyrrole-2-carbonyl)oxyoctanoicacid
|
|
| SMILES |
CC(=O)Nc1c[nH]c(C(=O)OC(C)CCCCCC(=O)O)c1
|
|
| InChI |
InChI=1S/C15H22N2O5/c1-10(6-4-3-5-7-14(19)20)22-15(21)13-8-12(9-16-13)17-11(2)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1
|
|
| InChIKey |
LOKUHMMKETXSFL-SNVBAGLBSA-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: | 310.35 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.244 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.862 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.278 | Plasma Protein Binding (PPB): | 57.58% |
| Volume Distribution (VD): | 0.241 | Fu: | 39.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.1 | CYP1A2-substrate: | 0.177 |
| CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.055 |
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ADMET: Excretion
| Clearance (CL): | 4.681 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.712 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.518 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.194 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC005080 |  |
0.869 | D0E4WR |  |
0.301 | ||
| ENC005085 |  |
0.723 | D0FD0H |  |
0.292 | ||
| ENC005081 |  |
0.606 | D02AQY |  |
0.289 | ||
| ENC005084 |  |
0.594 | D0J7TM |  |
0.287 | ||
| ENC005079 |  |
0.486 | D0E7PQ |  |
0.267 | ||
| ENC005077 |  |
0.449 | D0HD9K |  |
0.263 | ||
| ENC005082 |  |
0.421 | D0G2KD |  |
0.258 | ||
| ENC005078 |  |
0.342 | D0Z0MG |  |
0.257 | ||
| ENC002685 |  |
0.326 | D05PHH |  |
0.253 | ||
| ENC004524 |  |
0.326 | D06CVT |  |
0.248 | ||