NPs Basic Information
|
Name |
Pyrenocine K
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
(7R)-4-methoxy-7-(2-oxopropyl)-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
|
|
| SMILES |
CC(=O)C[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC
|
|
| InChI |
InChI=1S/C12H14O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1
|
|
| InChIKey |
GUGDAUYYWAEZBO-QMMMGPOBSA-N
|
|
| Synonyms |
PYRENOCINE K; CHEMBL2288016
|
|
| CAS | NA | |
| PubChem CID | 76334677 | |
| ChEMBL ID | CHEMBL2288016 |
*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: | 238.24 | ALogp: | -0.6 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.798 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.711 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.312 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.757 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.361 | Plasma Protein Binding (PPB): | 41.31% |
| Volume Distribution (VD): | 0.663 | Fu: | 59.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.186 | CYP1A2-substrate: | 0.868 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.753 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.495 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.421 |
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ADMET: Excretion
| Clearance (CL): | 9.305 | Half-life (T1/2): | 0.762 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.951 |
| Drug-inuced Liver Injury (DILI): | 0.87 | AMES Toxicity: | 0.662 |
| Rat Oral Acute Toxicity: | 0.225 | Maximum Recommended Daily Dose: | 0.776 |
| Skin Sensitization: | 0.42 | Carcinogencity: | 0.91 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.152 |
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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 | ||
| ENC003165 |  |
0.704 | D0F7CS |  |
0.229 | ||
| ENC002866 |  |
0.679 | D03ELL |  |
0.223 | ||
| ENC003263 |  |
0.426 | D03QGM |  |
0.222 | ||
| ENC003859 |  |
0.392 | D09PJX |  |
0.220 | ||
| ENC005636 |  |
0.388 | D05CKR |  |
0.218 | ||
| ENC005954 |  |
0.381 | D0C1SF |  |
0.217 | ||
| ENC005634 |  |
0.364 | D09MWJ |  |
0.212 | ||
| ENC005955 |  |
0.359 | D0S5CH |  |
0.211 | ||
| ENC001776 |  |
0.359 | D07UYO |  |
0.211 | ||
| ENC006029 |  |
0.353 | D09DHY |  |
0.210 | ||