NPs Basic Information
|
Name |
4R,5R-dihydroxy-3-methoxy-5-methylcyclohexen-2-en-1-on
|
| Molecular Formula | C8H12O4 | |
| IUPAC Name* |
4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
|
|
| SMILES |
COC1=CC(=O)CC(C)(O)C1O
|
|
| InChI |
InChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3/t7-,8+/m0/s1
|
|
| InChIKey |
WJKXLOGUCSSDAB-JGVFFNPUSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 172.18 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.522 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.082 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.222 | Plasma Protein Binding (PPB): | 25.94% |
| Volume Distribution (VD): | 0.852 | Fu: | 81.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.619 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.765 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.128 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 4.667 | Half-life (T1/2): | 0.849 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.229 |
| Drug-inuced Liver Injury (DILI): | 0.706 | AMES Toxicity: | 0.664 |
| Rat Oral Acute Toxicity: | 0.697 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.09 | Carcinogencity: | 0.505 |
| Eye Corrosion: | 0.418 | Eye Irritation: | 0.819 |
| Respiratory Toxicity: | 0.229 |
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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 | ||
| ENC001525 |  |
0.465 | D0L2LS |  |
0.215 | ||
| ENC005472 |  |
0.465 | D0Q4XQ |  |
0.213 | ||
| ENC004965 |  |
0.455 | D0KR5B |  |
0.200 | ||
| ENC004966 |  |
0.455 | D0IX6I |  |
0.200 | ||
| ENC004166 |  |
0.404 | D06XMU |  |
0.200 | ||
| ENC004165 |  |
0.404 | D0R7JT |  |
0.195 | ||
| ENC004964 |  |
0.391 | D0Z1XD |  |
0.195 | ||
| ENC004168 |  |
0.383 | D00YWP |  |
0.189 | ||
| ENC004167 |  |
0.383 | D0D1SG |  |
0.186 | ||
| ENC005216 |  |
0.347 | D0IL7L |  |
0.186 | ||