NPs Basic Information
|
Name |
7-methoxy-4-oxo-chroman-5-carboxylic acid methyl ester
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
methyl7-methoxy-4-oxo-2,3-dihydrochromene-5-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)cc2c1C(=O)CCO2
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|
| InChI |
InChI=1S/C12H12O5/c1-15-7-5-8(12(14)16-2)11-9(13)3-4-17-10(11)6-7/h5-6H,3-4H2,1-2H3
|
|
| InChIKey |
JTEXYUQVQWCBQY-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: | 236.22 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00004430 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.363 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 60.87% |
| Volume Distribution (VD): | 1.225 | Fu: | 23.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.888 |
| CYP2C19-inhibitor: | 0.877 | CYP2C19-substrate: | 0.606 |
| CYP2C9-inhibitor: | 0.524 | CYP2C9-substrate: | 0.887 |
| CYP2D6-inhibitor: | 0.243 | CYP2D6-substrate: | 0.863 |
| CYP3A4-inhibitor: | 0.327 | CYP3A4-substrate: | 0.195 |
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ADMET: Excretion
| Clearance (CL): | 10.999 | Half-life (T1/2): | 0.503 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.053 |
| Drug-inuced Liver Injury (DILI): | 0.663 | AMES Toxicity: | 0.184 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.158 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.637 |
| Respiratory Toxicity: | 0.182 |
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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 | ||
| ENC004949 |  |
0.413 | D02DPU |  |
0.260 | ||
| ENC003543 |  |
0.403 | D0L1JW |  |
0.245 | ||
| ENC003136 |  |
0.392 | D09DHY |  |
0.245 | ||
| ENC004182 |  |
0.392 | D0DJ1B |  |
0.237 | ||
| ENC003307 |  |
0.375 | D07UXP |  |
0.235 | ||
| ENC004181 |  |
0.373 | D05CKR |  |
0.234 | ||
| ENC005167 |  |
0.369 | D09PJX |  |
0.233 | ||
| ENC001897 |  |
0.356 | D02XJY |  |
0.231 | ||
| ENC006072 |  |
0.355 | D0C1SF |  |
0.231 | ||
| ENC004955 |  |
0.354 | D0U0KW |  |
0.229 | ||