NPs Basic Information
|
Name |
Campyrone A
|
| Molecular Formula | C13H19NO4 | |
| IUPAC Name* |
N-[(1S,2S)-1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide
|
|
| SMILES |
CC[C@H](C)[C@@H](C1=CC(=CC(=O)O1)OC)NC(=O)C
|
|
| InChI |
InChI=1S/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/t8-,13-/m0/s1
|
|
| InChIKey |
LFXMHSJWYXKODM-SDBXPKJASA-N
|
|
| Synonyms |
Campyrone A; ZINC49601411
|
|
| CAS | NA | |
| PubChem CID | 52325928 | |
| 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: | 253.29 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 64.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.875 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.861 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.113 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.693 | Plasma Protein Binding (PPB): | 61.88% |
| Volume Distribution (VD): | 0.807 | Fu: | 40.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.504 |
| CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.734 |
| CYP2C9-inhibitor: | 0.089 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.493 |
| CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.457 |
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ADMET: Excretion
| Clearance (CL): | 6.233 | Half-life (T1/2): | 0.716 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.6 |
| Drug-inuced Liver Injury (DILI): | 0.279 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.066 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.033 |
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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 | ||
| ENC005908 |  |
0.544 | D0AN7B |  |
0.263 | ||
| ENC002737 |  |
0.518 | D0DJ1B |  |
0.250 | ||
| ENC005860 |  |
0.492 | D05CKR |  |
0.247 | ||
| ENC003501 |  |
0.492 | D02XJY |  |
0.244 | ||
| ENC005859 |  |
0.468 | D0HD9K |  |
0.242 | ||
| ENC005564 |  |
0.459 | D09GYT |  |
0.239 | ||
| ENC006022 |  |
0.433 | D0I5HV |  |
0.238 | ||
| ENC002738 |  |
0.431 | D0ZK8H |  |
0.236 | ||
| ENC002315 |  |
0.431 | D0KD1U |  |
0.235 | ||
| ENC002754 |  |
0.424 | D0WY5Q |  |
0.231 | ||