NPs Basic Information
|
Name |
4,4'-Dimethoxy-5,5'-dimethyl-7,7'-oxydicoumarin
|
| Molecular Formula | C22H18O7 | |
| IUPAC Name* |
4-methoxy-7-(4-methoxy-5-methyl-2-oxochromen-7-yl)oxy-5-methylchromen-2-one
|
|
| SMILES |
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC3=CC4=C(C(=C3)C)C(=CC(=O)O4)OC
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|
| InChI |
InChI=1S/C22H18O7/c1-11-5-13(7-17-21(11)15(25-3)9-19(23)28-17)27-14-6-12(2)22-16(26-4)10-20(24)29-18(22)8-14/h5-10H,1-4H3
|
|
| InChIKey |
VRJLIEGLWIKDIY-UHFFFAOYSA-N
|
|
| Synonyms |
4,4'-dimethoxy-5,5'-dimethyl-7,7'-oxydicoumarin
|
|
| CAS | NA | |
| PubChem CID | 139590506 | |
| 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: | 394.4 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.456 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.945 | MDCK Permeability: | 0.00006900 |
| Pgp-inhibitor: | 0.53 | Pgp-substrate: | 0.468 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.047 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 77.49% |
| Volume Distribution (VD): | 0.821 | Fu: | 17.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.499 | CYP1A2-substrate: | 0.98 |
| CYP2C19-inhibitor: | 0.743 | CYP2C19-substrate: | 0.149 |
| CYP2C9-inhibitor: | 0.74 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.387 | CYP2D6-substrate: | 0.917 |
| CYP3A4-inhibitor: | 0.589 | CYP3A4-substrate: | 0.444 |
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ADMET: Excretion
| Clearance (CL): | 10.456 | Half-life (T1/2): | 0.545 |
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ADMET: Toxicity
| hERG Blockers: | 0.105 | Human Hepatotoxicity (H-HT): | 0.352 |
| Drug-inuced Liver Injury (DILI): | 0.892 | AMES Toxicity: | 0.181 |
| Rat Oral Acute Toxicity: | 0.299 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.415 | Carcinogencity: | 0.509 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.418 |
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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 | ||
| ENC001765 |  |
0.552 | D06GCK |  |
0.351 | ||
| ENC002657 |  |
0.551 | D0W7JZ |  |
0.293 | ||
| ENC000618 |  |
0.536 | D0FA2O |  |
0.280 | ||
| ENC000982 |  |
0.506 | D07TWN |  |
0.274 | ||
| ENC006013 |  |
0.479 | D0C1SF |  |
0.270 | ||
| ENC005000 |  |
0.432 | D0Y7TS |  |
0.268 | ||
| ENC004845 |  |
0.418 | D0D4HN |  |
0.267 | ||
| ENC003430 |  |
0.418 | D0NJ3V |  |
0.267 | ||
| ENC002205 |  |
0.417 | D0G4KG |  |
0.264 | ||
| ENC002404 |  |
0.400 | D02LZB |  |
0.258 | ||