NPs Basic Information
|
Name |
6-methoxycarbonyl-2′-methyl-3,5,4′,6′-tetramethoxy-diphenyl ether
|
| Molecular Formula | C19H22O7 | |
| IUPAC Name* |
methyl2-(2,4-dimethoxy-6-methylphenoxy)-4,6-dimethoxybenzoate
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|
| SMILES |
COC(=O)c1c(OC)cc(OC)cc1Oc1c(C)cc(OC)cc1OC
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|
| InChI |
InChI=1S/C19H22O7/c1-11-7-12(21-2)10-16(24-5)18(11)26-15-9-13(22-3)8-14(23-4)17(15)19(20)25-6/h7-10H,1-6H3
|
|
| InChIKey |
PBBCSBUFTBSPON-UHFFFAOYSA-N
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|
| 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: | 362.38 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00004180 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.658 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.153 | Plasma Protein Binding (PPB): | 81.10% |
| Volume Distribution (VD): | 0.662 | Fu: | 18.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.865 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.83 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.478 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.145 | CYP2D6-substrate: | 0.944 |
| CYP3A4-inhibitor: | 0.869 | CYP3A4-substrate: | 0.689 |
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ADMET: Excretion
| Clearance (CL): | 9.416 | Half-life (T1/2): | 0.402 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.54 | AMES Toxicity: | 0.098 |
| Rat Oral Acute Toxicity: | 0.203 | Maximum Recommended Daily Dose: | 0.127 |
| Skin Sensitization: | 0.756 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.341 |
| Respiratory Toxicity: | 0.526 |
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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 | ||
| ENC005931 |  |
0.805 | D09DHY |  |
0.360 | ||
| ENC005936 |  |
0.735 | D02LZB |  |
0.352 | ||
| ENC005937 |  |
0.584 | D0NJ3V |  |
0.340 | ||
| ENC004638 |  |
0.561 | D0J4JM |  |
0.336 | ||
| ENC002381 |  |
0.516 | D0A8FB |  |
0.330 | ||
| ENC006015 |  |
0.516 | D01FFA |  |
0.330 | ||
| ENC004639 |  |
0.505 | D0G8NJ |  |
0.314 | ||
| ENC004340 |  |
0.480 | D0B0AX |  |
0.313 | ||
| ENC002663 |  |
0.469 | D06GCK |  |
0.308 | ||
| ENC001522 |  |
0.469 | D0S9QA |  |
0.305 | ||