NPs Basic Information
|
Name |
Endostemonine A
|
| Molecular Formula | C10H13NO4 | |
| IUPAC Name* |
3-(4-methyl-1H-pyrrole-2-carbonyl)oxybutanoicacid
|
|
| SMILES |
Cc1c[nH]c(C(=O)OC(C)CC(=O)O)c1
|
|
| InChI |
InChI=1S/C10H13NO4/c1-6-3-8(11-5-6)10(14)15-7(2)4-9(12)13/h3,5,7,11H,4H2,1-2H3,(H,12,13)/t7-/m1/s1
|
|
| InChIKey |
IDEAIRASZBODPD-SSDOTTSWSA-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: | 211.22 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.847 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.962 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.368 | Plasma Protein Binding (PPB): | 55.37% |
| Volume Distribution (VD): | 0.186 | Fu: | 35.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.962 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.267 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.101 |
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ADMET: Excretion
| Clearance (CL): | 10.784 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.259 |
| Drug-inuced Liver Injury (DILI): | 0.786 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.146 | Maximum Recommended Daily Dose: | 0.075 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.78 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
| ENC005082 |  |
0.760 | D0A8CJ |  |
0.250 | ||
| ENC005081 |  |
0.720 | D09BHB |  |
0.243 | ||
| ENC005085 |  |
0.643 | D02AQY |  |
0.238 | ||
| ENC005078 |  |
0.592 | D00WUF |  |
0.236 | ||
| ENC005080 |  |
0.492 | D0I5HV |  |
0.230 | ||
| ENC005083 |  |
0.458 | D0P5CD |  |
0.230 | ||
| ENC005086 |  |
0.449 | D0GY5Z |  |
0.230 | ||
| ENC005079 |  |
0.424 | D0ZK8H |  |
0.224 | ||
| ENC005084 |  |
0.385 | D05VIX |  |
0.222 | ||
| ENC005908 |  |
0.333 | D01AJY |  |
0.219 | ||