NPs Basic Information
|
Name |
Epicoccether C
|
| Molecular Formula | C23H28O7 | |
| IUPAC Name* |
methyl2-[2-(hydroxymethyl)-4,6-dimethoxyphenoxy]-4-methyl-6-(3-methylbut-2-enoxy)benzoate
|
|
| SMILES |
COC(=O)c1c(OCC=C(C)C)cc(C)cc1Oc1c(CO)cc(OC)cc1OC
|
|
| InChI |
InChI=1S/C23H28O7/c1-14(2)7-8-29-18-9-15(3)10-19(21(18)23(25)28-6)30-22-16(13-24)11-17(26-4)12-20(22)27-5/h7,9-12,24H,8,13H2,1-6H3
|
|
| InChIKey |
XGLJQAKEKJJFFP-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: | 416.47 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.458 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.788 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.957 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.176 |
| 30% Bioavailability (F30%): | 0.053 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.233 | Plasma Protein Binding (PPB): | 80.27% |
| Volume Distribution (VD): | 0.786 | Fu: | 15.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.802 | CYP1A2-substrate: | 0.924 |
| CYP2C19-inhibitor: | 0.794 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.454 | CYP2C9-substrate: | 0.898 |
| CYP2D6-inhibitor: | 0.444 | CYP2D6-substrate: | 0.915 |
| CYP3A4-inhibitor: | 0.743 | CYP3A4-substrate: | 0.604 |
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ADMET: Excretion
| Clearance (CL): | 11.175 | Half-life (T1/2): | 0.471 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.603 |
| Drug-inuced Liver Injury (DILI): | 0.2 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.779 | Carcinogencity: | 0.16 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.352 |
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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 | ||
| ENC004636 |  |
0.809 | D0A8FB |  |
0.311 | ||
| ENC004637 |  |
0.804 | D09DHY |  |
0.296 | ||
| ENC004639 |  |
0.698 | D0Y7TS |  |
0.276 | ||
| ENC005931 |  |
0.579 | D02LZB |  |
0.276 | ||
| ENC005935 |  |
0.561 | D0NJ3V |  |
0.275 | ||
| ENC006015 |  |
0.520 | D0AO5H |  |
0.273 | ||
| ENC002381 |  |
0.520 | D0J4JM |  |
0.272 | ||
| ENC001522 |  |
0.490 | D06BLQ |  |
0.270 | ||
| ENC002663 |  |
0.490 | D06GCK |  |
0.269 | ||
| ENC004640 |  |
0.476 | D0W7JZ |  |
0.263 | ||