NPs Basic Information
|
Name |
Endostemonine G
|
| Molecular Formula | C11H15NO5 | |
| IUPAC Name* |
3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoicacid
|
|
| SMILES |
CC(CC(O)CC(=O)O)OC(=O)c1ccc[nH]1
|
|
| InChI |
InChI=1S/C11H15NO5/c1-7(5-8(13)6-10(14)15)17-11(16)9-3-2-4-12-9/h2-4,7-8,12-13H,5-6H2,1H3,(H,14,15)/t7-,8-/m1/s1
|
|
| InChIKey |
KRLUQMXTMVRXIG-HTQZYQBOSA-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: | 241.24 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.651 | MDCK Permeability: | 0.00016266 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.076 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.922 | Plasma Protein Binding (PPB): | 22.20% |
| Volume Distribution (VD): | 0.174 | Fu: | 59.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.062 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.086 |
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ADMET: Excretion
| Clearance (CL): | 9.981 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.279 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.63 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.457 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.296 |
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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 | ||
| ENC005078 |  |
0.750 | D02RQU |  |
0.283 | ||
| ENC005082 |  |
0.649 | D0RA5Q |  |
0.280 | ||
| ENC005079 |  |
0.636 | D00WUF |  |
0.254 | ||
| ENC005084 |  |
0.574 | D08GHB |  |
0.252 | ||
| ENC005077 |  |
0.458 | D0GY5Z |  |
0.246 | ||
| ENC005081 |  |
0.394 | D0F2PO |  |
0.244 | ||
| ENC000439 |  |
0.388 | D0JE2E |  |
0.241 | ||
| ENC005085 |  |
0.361 | D03KIA |  |
0.239 | ||
| ENC005080 |  |
0.351 | D02AQY |  |
0.235 | ||
| ENC005086 |  |
0.325 | D01AJY |  |
0.235 | ||