NPs Basic Information
|
Name |
Methyl jasponic
|
| Molecular Formula | C13H20O3 | |
| IUPAC Name* |
methyl2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
|
|
| SMILES |
CCC=CCC1C(=O)CCC1CC(=O)OC
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|
| InChI |
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1
|
|
| InChIKey |
GEWDNTWNSAZUDX-KWKBKKAHSA-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: | 224.3 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.447 | MDCK Permeability: | 0.00004370 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.153 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 68.00% |
| Volume Distribution (VD): | 0.558 | Fu: | 23.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.079 | CYP1A2-substrate: | 0.536 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.805 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.73 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.763 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 14.178 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.269 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.456 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.905 |
| Eye Corrosion: | 0.47 | Eye Irritation: | 0.469 |
| Respiratory Toxicity: | 0.062 |
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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 | ||
 |
D09ANG |  |
0.269 | ||||
|
D06FEA |  |
0.256 | ||||
|
D0ZI4H |  |
0.255 | ||||
|
D0OL6O |  |
0.228 | ||||
|
D0QQ6Q |  |
0.223 | ||||
|
D0CT4D |  |
0.217 | ||||
|
D0X2UE |  |
0.209 | ||||
|
D0N3NO |  |
0.204 | ||||
|
D0H2YX |  |
0.198 | ||||
|
D0G2MW |  |
0.189 | ||||