NPs Basic Information
|
Name |
7-(γ,γ-dimethylallyloxy)-5-methoxy-4-methylcoumarin
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
4-methoxy-5-methyl-7-(3-methylbut-2-enoxy)chromen-2-one
|
|
| SMILES |
COc1cc(=O)oc2cc(OCC=C(C)C)cc(C)c12
|
|
| InChI |
InChI=1S/C16H18O4/c1-10(2)5-6-19-12-7-11(3)16-13(18-4)9-15(17)20-14(16)8-12/h5,7-9H,6H2,1-4H3
|
|
| InChIKey |
GDICQVNBLOTPQY-UHFFFAOYSA-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: | 274.32 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.265 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 77.96% |
| Volume Distribution (VD): | 1.311 | Fu: | 11.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.939 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.865 | CYP2C19-substrate: | 0.516 |
| CYP2C9-inhibitor: | 0.659 | CYP2C9-substrate: | 0.896 |
| CYP2D6-inhibitor: | 0.403 | CYP2D6-substrate: | 0.893 |
| CYP3A4-inhibitor: | 0.433 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 13.75 | Half-life (T1/2): | 0.348 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.947 |
| Drug-inuced Liver Injury (DILI): | 0.613 | AMES Toxicity: | 0.102 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.43 | Carcinogencity: | 0.518 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.947 |
| Respiratory Toxicity: | 0.323 |
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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 |  |
0.678 | D06GCK |  |
0.292 | ||
| ENC002958 |  |
0.455 | D0FA2O |  |
0.291 | ||
| ENC006013 |  |
0.449 | D0G4KG |  |
0.271 | ||
| ENC003879 |  |
0.432 | D06BLQ |  |
0.267 | ||
| ENC004833 |  |
0.411 | D0S5CH |  |
0.266 | ||
| ENC001442 |  |
0.402 | D0B1IP |  |
0.250 | ||
| ENC005277 |  |
0.398 | D0A8FB |  |
0.243 | ||
| ENC002205 |  |
0.395 | D05QDC |  |
0.240 | ||
| ENC003430 |  |
0.395 | D07TWN |  |
0.237 | ||
| ENC004845 |  |
0.395 | D0O6KE |  |
0.235 | ||