NPs Basic Information
|
Name |
2H-Pyran-2-one, 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxy-
|
| Molecular Formula | C10H14O5 | |
| IUPAC Name* |
5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one
|
|
| SMILES |
CC[C@@H](C1=C(C(=CC(=O)O1)OC)CO)O
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|
| InChI |
InChI=1S/C10H14O5/c1-3-7(12)10-6(5-11)8(14-2)4-9(13)15-10/h4,7,11-12H,3,5H2,1-2H3/t7-/m0/s1
|
|
| InChIKey |
JVACJZGMLHSRGA-ZETCQYMHSA-N
|
|
| Synonyms |
Annularin C; 628302-56-7; DTXSID30435669; 2H-Pyran-2-one, 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxy-
|
|
| CAS | 628302-56-7 | |
| PubChem CID | 10104673 | |
| 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: | 214.21 | ALogp: | -0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.781 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.911 | MDCK Permeability: | 0.00023408 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.695 |
| Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.907 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 24.53% |
| Volume Distribution (VD): | 0.936 | Fu: | 62.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.141 | CYP1A2-substrate: | 0.805 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.598 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.387 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.463 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.345 |
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ADMET: Excretion
| Clearance (CL): | 7.925 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.609 |
| Drug-inuced Liver Injury (DILI): | 0.345 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.232 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.2 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.064 |
| Respiratory Toxicity: | 0.359 |
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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 | ||
| ENC001413 |  |
0.674 | D02XJY |  |
0.271 | ||
| ENC003311 |  |
0.673 | D07MUN |  |
0.237 | ||
| ENC003466 |  |
0.593 | D0Q9ON |  |
0.235 | ||
| ENC002732 |  |
0.577 | D02ZJI |  |
0.232 | ||
| ENC005637 |  |
0.564 | D0K5CB |  |
0.232 | ||
| ENC005632 |  |
0.518 | D09GYT |  |
0.231 | ||
| ENC002549 |  |
0.484 | D0E9CD |  |
0.228 | ||
| ENC005636 |  |
0.483 | D02PWM |  |
0.222 | ||
| ENC003262 |  |
0.472 | D06REO |  |
0.222 | ||
| ENC003474 |  |
0.456 | D08VYV |  |
0.221 | ||