NPs Basic Information
|
Name |
6-((9′R,11′R,E)-13-hydroxy-9,11-dimethyloct-7-en-7-yl)-2-methoxy-4H-pyran-4-one
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2-(8-hydroxy-4,6-dimethyloct-2-en-2-yl)-6-methoxypyran-4-one
|
|
| SMILES |
COc1cc(=O)cc(C(C)=CC(C)CC(C)CCO)o1
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|
| InChI |
InChI=1S/C16H24O4/c1-11(5-6-17)7-12(2)8-13(3)15-9-14(18)10-16(19-4)20-15/h8-12,17H,5-7H2,1-4H3/b13-8+/t11-,12+/m1/s1
|
|
| InChIKey |
TVBNXTWKFBKJMZ-DQSXNGOJSA-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: | 280.36 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.823 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.941 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.887 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.856 | Plasma Protein Binding (PPB): | 89.65% |
| Volume Distribution (VD): | 0.986 | Fu: | 16.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.865 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.807 | CYP2C19-substrate: | 0.707 |
| CYP2C9-inhibitor: | 0.72 | CYP2C9-substrate: | 0.697 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.683 |
| CYP3A4-inhibitor: | 0.698 | CYP3A4-substrate: | 0.276 |
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ADMET: Excretion
| Clearance (CL): | 9.451 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.831 |
| Drug-inuced Liver Injury (DILI): | 0.264 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.299 |
| Eye Corrosion: | 0.277 | Eye Irritation: | 0.87 |
| Respiratory Toxicity: | 0.078 |
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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 | ||
| ENC004037 |  |
0.780 | D06REO |  |
0.256 | ||
| ENC004031 |  |
0.742 | D03LGG |  |
0.237 | ||
| ENC004038 |  |
0.545 | D0U5CE |  |
0.237 | ||
| ENC004632 |  |
0.522 | D0HD9K |  |
0.227 | ||
| ENC004630 |  |
0.397 | D0O6KE |  |
0.225 | ||
| ENC004631 |  |
0.397 | D0L5FY |  |
0.217 | ||
| ENC002477 |  |
0.391 | D0QD1G |  |
0.211 | ||
| ENC002656 |  |
0.373 | D09GYT |  |
0.205 | ||
| ENC002315 |  |
0.348 | D0KD1U |  |
0.205 | ||
| ENC002738 |  |
0.348 | D03XTC |  |
0.204 | ||