NPs Basic Information
|
Name |
2-Hydroxy-3-methyl-6-[(S)-2-hydroxypropyl]-4H-pyran-4-one
|
| Molecular Formula | C9H12O4 | |
| IUPAC Name* |
4-hydroxy-6-[(2S)-2-hydroxypropyl]-3-methylpyran-2-one
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|
| SMILES |
CC1=C(C=C(OC1=O)C[C@H](C)O)O
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|
| InChI |
InChI=1S/C9H12O4/c1-5(10)3-7-4-8(11)6(2)9(12)13-7/h4-5,10-11H,3H2,1-2H3/t5-/m0/s1
|
|
| InChIKey |
GGKULMZJHUQCEJ-YFKPBYRVSA-N
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|
| Synonyms |
Chaetoquadrin F; 2-Hydroxy-3-methyl-6-[(S)-2-hydroxypropyl]-4H-pyran-4-one
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|
| CAS | NA | |
| PubChem CID | 54697862 | |
| 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: | 184.19 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00004250 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.875 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.912 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.153 | Plasma Protein Binding (PPB): | 57.69% |
| Volume Distribution (VD): | 0.645 | Fu: | 49.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.577 | CYP1A2-substrate: | 0.88 |
| CYP2C19-inhibitor: | 0.149 | CYP2C19-substrate: | 0.429 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.699 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 11.504 | Half-life (T1/2): | 0.79 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.261 |
| Drug-inuced Liver Injury (DILI): | 0.338 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.114 |
| Skin Sensitization: | 0.309 | Carcinogencity: | 0.193 |
| Eye Corrosion: | 0.216 | Eye Irritation: | 0.789 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC004559 |  |
0.617 | D06GIP |  |
0.260 | ||
| ENC003541 |  |
0.608 | D0I8FI |  |
0.254 | ||
| ENC005802 |  |
0.608 | D0V5IW |  |
0.236 | ||
| ENC004049 |  |
0.600 | D08HUC |  |
0.234 | ||
| ENC004051 |  |
0.600 | D0U0OT |  |
0.233 | ||
| ENC004050 |  |
0.600 | D02UFG |  |
0.233 | ||
| ENC004199 |  |
0.574 | D04PHC |  |
0.232 | ||
| ENC002803 |  |
0.551 | D0Z1WA |  |
0.230 | ||
| ENC006097 |  |
0.545 | D07AHW |  |
0.226 | ||
| ENC005179 |  |
0.538 | D0N0OU |  |
0.224 | ||