NPs Basic Information
|
Name |
Penazaphilone E
|
| Molecular Formula | C21H24ClNO4 | |
| IUPAC Name* |
[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6-hydroxy-7-methyl-8-oxoisoquinolin-7-yl] acetate
|
|
| SMILES |
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C=N1)C(=O)[C@](C(=C2Cl)O)(C)OC(=O)C
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|
| InChI |
InChI=1S/C21H24ClNO4/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-23-15)19(25)21(5,27-14(4)24)20(26)18(16)22/h7-12,26H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1
|
|
| InChIKey |
TYTKCJXGLSJWJW-SGAXEVNMSA-N
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|
| Synonyms |
Penazaphilone E; ZINC14693146
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|
| CAS | NA | |
| PubChem CID | 136205911 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 389.9 | ALogp: | 4.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.539 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00003110 |
| Pgp-inhibitor: | 0.577 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.65 | Plasma Protein Binding (PPB): | 91.41% |
| Volume Distribution (VD): | 2.404 | Fu: | 12.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.524 |
| CYP2C19-inhibitor: | 0.476 | CYP2C19-substrate: | 0.881 |
| CYP2C9-inhibitor: | 0.309 | CYP2C9-substrate: | 0.159 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.252 |
| CYP3A4-inhibitor: | 0.672 | CYP3A4-substrate: | 0.729 |
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ADMET: Excretion
| Clearance (CL): | 3.002 | Half-life (T1/2): | 0.405 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.055 |
| Rat Oral Acute Toxicity: | 0.37 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.436 | Carcinogencity: | 0.406 |
| Eye Corrosion: | 0.048 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC005588 |  |
0.585 | D05QDC |  |
0.248 | ||
| ENC005589 |  |
0.567 | D0B1IP |  |
0.246 | ||
| ENC005590 |  |
0.567 | D0WY9N |  |
0.221 | ||
| ENC005591 |  |
0.548 | D00DKK |  |
0.213 | ||
| ENC001841 |  |
0.548 | D0G3PI |  |
0.213 | ||
| ENC001870 |  |
0.520 | D02DGU |  |
0.213 | ||
| ENC006052 |  |
0.510 | D0S7WX |  |
0.206 | ||
| ENC006055 |  |
0.490 | D0L5FY |  |
0.204 | ||
| ENC002463 |  |
0.481 | D0H6VY |  |
0.200 | ||
| ENC001871 |  |
0.455 | D00WVW |  |
0.200 | ||