NPs Basic Information
|
Name |
Endostemonine C
|
| Molecular Formula | C11H15NO4 | |
| IUPAC Name* |
5-(1H-pyrrole-2-carbonyloxy)hexanoicacid
|
|
| SMILES |
CC(CCCC(=O)O)OC(=O)c1ccc[nH]1
|
|
| InChI |
InChI=1S/C11H15NO4/c1-8(4-2-6-10(13)14)16-11(15)9-5-3-7-12-9/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14)/t8-/m1/s1
|
|
| InChIKey |
XMXSDBSGVCOIST-MRVPVSSYSA-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: | 225.24 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.728 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.365 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.846 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.596 | Plasma Protein Binding (PPB): | 79.00% |
| Volume Distribution (VD): | 0.196 | Fu: | 18.56% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.063 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.976 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.246 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.064 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.127 | Half-life (T1/2): | 0.91 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.389 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.086 |
| Skin Sensitization: | 0.122 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.646 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.152 |
——————————————————————————————————————————
*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 | ||
| ENC005084 |  |
0.843 | D00ENY |  |
0.278 | ||
| ENC005078 |  |
0.708 | D0EP8X |  |
0.265 | ||
| ENC005083 |  |
0.636 | D0Y7ZD |  |
0.264 | ||
| ENC005081 |  |
0.636 | D0O4GY |  |
0.259 | ||
| ENC005080 |  |
0.556 | D06VNK |  |
0.255 | ||
| ENC005085 |  |
0.548 | D0E4WR |  |
0.254 | ||
| ENC005086 |  |
0.486 | D0GY5Z |  |
0.254 | ||
| ENC005077 |  |
0.424 | D07SJT |  |
0.242 | ||
| ENC000439 |  |
0.404 | D02AQY |  |
0.242 | ||
| ENC005082 |  |
0.394 | D0Z0MG |  |
0.242 | ||