NPs Basic Information
|
Name |
Endostemonine D
|
| Molecular Formula | C13H18N2O5 | |
| IUPAC Name* |
5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoicacid
|
|
| SMILES |
CC(=O)Nc1c[nH]c(C(=O)OC(C)CCCC(=O)O)c1
|
|
| InChI |
InChI=1S/C13H18N2O5/c1-8(4-3-5-12(17)18)20-13(19)11-6-10(7-14-11)15-9(2)16/h6-8,14H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t8-/m1/s1
|
|
| InChIKey |
HAXKVNILDCVXBJ-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: |
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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: | 282.3 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.361 | MDCK Permeability: | 0.00000963 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.93 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.382 | Plasma Protein Binding (PPB): | 28.40% |
| Volume Distribution (VD): | 0.24 | Fu: | 64.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.936 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.06 |
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ADMET: Excretion
| Clearance (CL): | 5.425 | Half-life (T1/2): | 0.933 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.714 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.475 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC005086 |  |
0.869 | D02AQY |  |
0.314 | ||
| ENC005081 |  |
0.695 | D0Z0MG |  |
0.279 | ||
| ENC005085 |  |
0.606 | D0HD9K |  |
0.266 | ||
| ENC005079 |  |
0.556 | D0KD1U |  |
0.262 | ||
| ENC005077 |  |
0.492 | D07WXE |  |
0.260 | ||
| ENC005084 |  |
0.486 | D08GJO |  |
0.255 | ||
| ENC005082 |  |
0.457 | D01KKQ |  |
0.246 | ||
| ENC005078 |  |
0.373 | D07SJT |  |
0.243 | ||
| ENC005083 |  |
0.351 | D06LHU |  |
0.241 | ||
| ENC004268 |  |
0.326 | D0Y4GO |  |
0.239 | ||