NPs Basic Information
|
Name |
Penicinoline G
|
| Molecular Formula | C11H9NO4 | |
| IUPAC Name* |
2-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxylicacid
|
|
| SMILES |
O=C(O)c1c(CO)[nH]c2ccccc2c1=O
|
|
| InChI |
InChI=1S/C11H9NO4/c13-5-8-9(11(15)16)10(14)6-3-1-2-4-7(6)12-8/h1-4,13H,5H2,(H,12,14)(H,15,16)
|
|
| InChIKey |
IKGSPLGDAFHMFU-UHFFFAOYSA-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: | 219.2 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.706 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.505 | MDCK Permeability: | 0.00000404 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.191 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.219 | Plasma Protein Binding (PPB): | 44.55% |
| Volume Distribution (VD): | 0.643 | Fu: | 48.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.107 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.088 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 2.338 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.329 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.515 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC002699 |  |
0.556 | D05EJG |  |
0.387 | ||
| ENC001448 |  |
0.456 | D07HBX |  |
0.365 | ||
| ENC005757 |  |
0.444 | D0N3UL |  |
0.328 | ||
| ENC004683 |  |
0.443 | D0GY5Z |  |
0.317 | ||
| ENC001477 |  |
0.441 | D07JGT |  |
0.304 | ||
| ENC000999 |  |
0.421 | D0F5ZM |  |
0.303 | ||
| ENC000043 |  |
0.421 | D0W7WC |  |
0.298 | ||
| ENC000118 |  |
0.417 | D0E3SH |  |
0.293 | ||
| ENC004706 |  |
0.410 | D0Y0JH |  |
0.293 | ||
| ENC004690 |  |
0.400 | D03GET |  |
0.290 | ||