NPs Basic Information
|
Name |
Endostemonine E
|
| Molecular Formula | C12H17NO4 | |
| IUPAC Name* |
5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoicacid
|
|
| SMILES |
Cc1c[nH]c(C(=O)OC(C)CCCC(=O)O)c1
|
|
| InChI |
InChI=1S/C12H17NO4/c1-8-6-10(13-7-8)12(16)17-9(2)4-3-5-11(14)15/h6-7,9,13H,3-5H2,1-2H3,(H,14,15)/t9-/m1/s1
|
|
| InChIKey |
BTXQLXFRYJRRKS-SECBINFHSA-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: | 239.27 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.868 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.284 | Plasma Protein Binding (PPB): | 83.04% |
| Volume Distribution (VD): | 0.197 | Fu: | 15.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.162 | CYP1A2-substrate: | 0.133 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.357 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.078 |
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ADMET: Excretion
| Clearance (CL): | 9.169 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.294 |
| Drug-inuced Liver Injury (DILI): | 0.474 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.308 |
| Skin Sensitization: | 0.113 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.392 | Eye Irritation: | 0.892 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC005085 |  |
0.849 | D00ENY |  |
0.268 | ||
| ENC005077 |  |
0.720 | D0EP8X |  |
0.255 | ||
| ENC005080 |  |
0.695 | D0Y7ZD |  |
0.255 | ||
| ENC005082 |  |
0.649 | D07SJT |  |
0.254 | ||
| ENC005079 |  |
0.636 | D05VIX |  |
0.253 | ||
| ENC005086 |  |
0.606 | D0O4GY |  |
0.250 | ||
| ENC005084 |  |
0.548 | D0E4WR |  |
0.246 | ||
| ENC005078 |  |
0.424 | D06VNK |  |
0.245 | ||
| ENC005083 |  |
0.394 | D0Z0MG |  |
0.234 | ||
| ENC000795 |  |
0.345 | D0HD9K |  |
0.233 | ||