NPs Basic Information
|
Name |
Penicinoline F
|
| Molecular Formula | C15H14N2O4 | |
| IUPAC Name* |
2-(3-hydroxypropyl)-4-methylpyrrolo[3,4-b]quinoline-1,3,9-trione
|
|
| SMILES |
Cn1c2c(c(=O)c3ccccc31)C(=O)N(CCCO)C2=O
|
|
| InChI |
InChI=1S/C15H14N2O4/c1-16-10-6-3-2-5-9(10)13(19)11-12(16)15(21)17(14(11)20)7-4-8-18/h2-3,5-6,18H,4,7-8H2,1H3
|
|
| InChIKey |
PUGLWFKSOLBELN-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: | 286.29 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.851 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.862 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.346 | 20% Bioavailability (F20%): | 0.133 |
| 30% Bioavailability (F30%): | 0.399 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.617 | Plasma Protein Binding (PPB): | 67.23% |
| Volume Distribution (VD): | 1.381 | Fu: | 49.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.58 | CYP1A2-substrate: | 0.487 |
| CYP2C19-inhibitor: | 0.096 | CYP2C19-substrate: | 0.206 |
| CYP2C9-inhibitor: | 0.203 | CYP2C9-substrate: | 0.629 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 2.525 | Half-life (T1/2): | 0.202 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.342 |
| Drug-inuced Liver Injury (DILI): | 0.646 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.141 | Carcinogencity: | 0.307 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.144 |
| Respiratory Toxicity: | 0.065 |
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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 | ||
| ENC002158 |  |
0.567 | D06GKN |  |
0.360 | ||
| ENC004693 |  |
0.462 | D0K7WK |  |
0.330 | ||
| ENC004686 |  |
0.462 | D0O7SP |  |
0.308 | ||
| ENC002566 |  |
0.430 | D0U7GK |  |
0.291 | ||
| ENC004688 |  |
0.427 | D08UMH |  |
0.289 | ||
| ENC004691 |  |
0.427 | D0E3WQ |  |
0.287 | ||
| ENC002809 |  |
0.382 | D06ZPS |  |
0.273 | ||
| ENC001042 |  |
0.346 | D03GET |  |
0.270 | ||
| ENC002154 |  |
0.341 | D0K0VO |  |
0.269 | ||
| ENC004689 |  |
0.333 | D05EPM |  |
0.266 | ||