NPs Basic Information
|
Name |
4-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)butanoic acid methyl ester
|
| Molecular Formula | C16H18O6 | |
| IUPAC Name* |
methyl4-(5,7-dimethoxy-4-oxochromen-2-yl)butanoate
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|
| SMILES |
COC(=O)CCCc1cc(=O)c2c(OC)cc(OC)cc2o1
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|
| InChI |
InChI=1S/C16H18O6/c1-19-11-8-13(20-2)16-12(17)7-10(22-14(16)9-11)5-4-6-15(18)21-3/h7-9H,4-6H2,1-3H3
|
|
| InChIKey |
MEUIWSAUSPWBGY-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 306.31 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.764 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00004520 |
| Pgp-inhibitor: | 0.951 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.884 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.924 | Plasma Protein Binding (PPB): | 77.24% |
| Volume Distribution (VD): | 0.827 | Fu: | 20.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.922 | CYP2C19-substrate: | 0.839 |
| CYP2C9-inhibitor: | 0.727 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.158 | CYP2D6-substrate: | 0.912 |
| CYP3A4-inhibitor: | 0.622 | CYP3A4-substrate: | 0.436 |
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ADMET: Excretion
| Clearance (CL): | 6.419 | Half-life (T1/2): | 0.803 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.433 |
| Drug-inuced Liver Injury (DILI): | 0.628 | AMES Toxicity: | 0.371 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.581 |
| Skin Sensitization: | 0.348 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.184 |
| Respiratory Toxicity: | 0.082 |
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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 | ||
| ENC000982 |  |
0.500 | D06GCK |  |
0.354 | ||
| ENC002363 |  |
0.488 | D0G4KG |  |
0.295 | ||
| ENC004526 |  |
0.474 | D0A8FB |  |
0.287 | ||
| ENC000962 |  |
0.451 | D02XJY |  |
0.279 | ||
| ENC004527 |  |
0.439 | D09DHY |  |
0.270 | ||
| ENC003380 |  |
0.432 | D05CKR |  |
0.267 | ||
| ENC002205 |  |
0.432 | D0AO5H |  |
0.266 | ||
| ENC005633 |  |
0.418 | D0VU8Q |  |
0.265 | ||
| ENC004525 |  |
0.418 | D09MWJ |  |
0.261 | ||
| ENC006013 |  |
0.417 | D0C1SF |  |
0.260 | ||