NPs Basic Information
|
Name |
Penicidone D
|
| Molecular Formula | C20H21NO7 | |
| IUPAC Name* |
methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]benzoate
|
|
| SMILES |
C/C=C/C1=C(C(=O)C(=CN1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC
|
|
| InChI |
InChI=1S/C20H21NO7/c1-6-7-14-19(27-4)18(23)13(10-21-14)17(22)16-12(20(24)28-5)8-11(25-2)9-15(16)26-3/h6-10H,1-5H3,(H,21,23)/b7-6+
|
|
| InChIKey |
QBVKMDADEIDLEW-VOTSOKGWSA-N
|
|
| Synonyms |
Penicidone D; CHEMBL3593569; BDBM50104670; J3.501.544B
|
|
| CAS | NA | |
| PubChem CID | 122182015 | |
| ChEMBL ID | CHEMBL3593569 |
*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: | 387.4 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.89 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.927 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.436 | Plasma Protein Binding (PPB): | 73.46% |
| Volume Distribution (VD): | 1.01 | Fu: | 14.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.819 | CYP1A2-substrate: | 0.971 |
| CYP2C19-inhibitor: | 0.766 | CYP2C19-substrate: | 0.563 |
| CYP2C9-inhibitor: | 0.765 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.209 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.715 | CYP3A4-substrate: | 0.542 |
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ADMET: Excretion
| Clearance (CL): | 6.276 | Half-life (T1/2): | 0.503 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.816 |
| Drug-inuced Liver Injury (DILI): | 0.822 | AMES Toxicity: | 0.226 |
| Rat Oral Acute Toxicity: | 0.886 | Maximum Recommended Daily Dose: | 0.54 |
| Skin Sensitization: | 0.62 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.085 |
| Respiratory Toxicity: | 0.694 |
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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 | ||
| ENC002043 |  |
0.767 | D09DHY |  |
0.322 | ||
| ENC003039 |  |
0.656 | D02LZB |  |
0.302 | ||
| ENC001897 |  |
0.633 | D0G8NJ |  |
0.288 | ||
| ENC003307 |  |
0.531 | D0A8FB |  |
0.283 | ||
| ENC005979 |  |
0.505 | D0J4JM |  |
0.282 | ||
| ENC004340 |  |
0.486 | D09HDR |  |
0.275 | ||
| ENC004806 |  |
0.474 | D06GCK |  |
0.272 | ||
| ENC005977 |  |
0.465 | D01FFA |  |
0.271 | ||
| ENC005931 |  |
0.440 | D0AO5H |  |
0.264 | ||
| ENC002468 |  |
0.430 | D0C1SF |  |
0.259 | ||