NPs Basic Information
|
Name |
methyl 2-ethyl-2-[(2R)-2-methoxy-3-[(2R)-3-oxobutan-2-yl]-2,3-dihydrofuran-4-carbonyl]butanoate
|
| Molecular Formula | C17H26O6 | |
| IUPAC Name* |
methyl 2-ethyl-2-[(2R)-2-methoxy-3-[(2R)-3-oxobutan-2-yl]-2,3-dihydrofuran-4-carbonyl]butanoate
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|
| SMILES |
CCC(CC)(C(=O)C1=CO[C@H](C1[C@@H](C)C(=O)C)OC)C(=O)OC
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|
| InChI |
InChI=1S/C17H26O6/c1-7-17(8-2,16(20)22-6)14(19)12-9-23-15(21-5)13(12)10(3)11(4)18/h9-10,13,15H,7-8H2,1-6H3/t10-,13?,15+/m0/s1
|
|
| InChIKey |
XHEVSTQHYZRUGG-NXGPAIQASA-N
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|
| Synonyms |
J3.632.316G
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|
| CAS | NA | |
| PubChem CID | 132504146 | |
| 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: | 326.4 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.504 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.556 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.845 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 54.51% |
| Volume Distribution (VD): | 1.013 | Fu: | 48.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.485 |
| CYP2C19-inhibitor: | 0.227 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.483 |
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ADMET: Excretion
| Clearance (CL): | 6.069 | Half-life (T1/2): | 0.676 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.648 |
| Drug-inuced Liver Injury (DILI): | 0.544 | AMES Toxicity: | 0.65 |
| Rat Oral Acute Toxicity: | 0.499 | Maximum Recommended Daily Dose: | 0.253 |
| Skin Sensitization: | 0.106 | Carcinogencity: | 0.957 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.481 |
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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 | ||
| ENC003040 |  |
0.299 | D0O5NK |  |
0.227 | ||
| ENC003061 |  |
0.264 | D0Q6DX |  |
0.222 | ||
| ENC005692 |  |
0.247 | D0I5HV |  |
0.220 | ||
| ENC005496 |  |
0.247 | D0L2UN |  |
0.214 | ||
| ENC005933 |  |
0.244 | D0K3LW |  |
0.209 | ||
| ENC004217 |  |
0.241 | D02DKD |  |
0.207 | ||
| ENC004974 |  |
0.240 | D02KBD |  |
0.202 | ||
| ENC004062 |  |
0.240 | D05PLH |  |
0.202 | ||
| ENC004204 |  |
0.240 | D0AY7K |  |
0.198 | ||
| ENC005592 |  |
0.236 | D04KAQ |  |
0.197 | ||