NPs Basic Information
|
Name |
5-Deoxy-7-hyrdoxypyrenocine M
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
6-[(2R)-2-hydroxypentyl]-4-methoxy-5-methylpyran-2-one
|
|
| SMILES |
CCC[C@H](CC1=C(C(=CC(=O)O1)OC)C)O
|
|
| InChI |
InChI=1S/C12H18O4/c1-4-5-9(13)6-11-8(2)10(15-3)7-12(14)16-11/h7,9,13H,4-6H2,1-3H3/t9-/m1/s1
|
|
| InChIKey |
OKNIHUHBCHHCOI-SECBINFHSA-N
|
|
| Synonyms |
5-Deoxy-7-hyrdoxypyrenocine M; CHEMBL3965967
|
|
| CAS | NA | |
| PubChem CID | 134150679 | |
| ChEMBL ID | CHEMBL3965967 |
*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: | 226.27 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.836 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00008470 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.443 | Plasma Protein Binding (PPB): | 81.66% |
| Volume Distribution (VD): | 0.766 | Fu: | 26.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.784 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.27 | CYP2C19-substrate: | 0.813 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.665 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.676 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 11.487 | Half-life (T1/2): | 0.708 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.787 |
| Drug-inuced Liver Injury (DILI): | 0.656 | AMES Toxicity: | 0.078 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.777 |
| Skin Sensitization: | 0.212 | Carcinogencity: | 0.696 |
| Eye Corrosion: | 0.083 | Eye Irritation: | 0.443 |
| Respiratory Toxicity: | 0.075 |
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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 | ||
| ENC003466 |  |
0.712 | D0L5FY |  |
0.247 | ||
| ENC005632 |  |
0.600 | D06REO |  |
0.244 | ||
| ENC001413 |  |
0.569 | D08VYV |  |
0.244 | ||
| ENC005634 |  |
0.509 | D02XJY |  |
0.243 | ||
| ENC003262 |  |
0.500 | D01SAT |  |
0.239 | ||
| ENC005633 |  |
0.492 | D09GYT |  |
0.239 | ||
| ENC005637 |  |
0.483 | D0FA2O |  |
0.233 | ||
| ENC004940 |  |
0.456 | D00MYT |  |
0.232 | ||
| ENC004939 |  |
0.456 | D0F0YZ |  |
0.232 | ||
| ENC001982 |  |
0.456 | D0HD9K |  |
0.227 | ||