NPs Basic Information
|
Name |
Epicoccether D
|
| Molecular Formula | C23H28O7 | |
| IUPAC Name* |
methyl2-hydroxy-6-[2-(hydroxymethyl)-4,6-dimethoxyphenoxy]-4-methyl-3-(3-methylbut-2-enyl)benzoate
|
|
| SMILES |
COC(=O)c1c(Oc2c(CO)cc(OC)cc2OC)cc(C)c(CC=C(C)C)c1O
|
|
| InChI |
InChI=1S/C23H28O7/c1-13(2)7-8-17-14(3)9-18(20(21(17)25)23(26)29-6)30-22-15(12-24)10-16(27-4)11-19(22)28-5/h7,9-11,24-25H,8,12H2,1-6H3
|
|
| InChIKey |
OZBTVOFQXLOPQI-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: | 4.3 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.274 | Pgp-substrate: | 0.047 |
| Human Intestinal Absorption (HIA): | 0.059 | 20% Bioavailability (F20%): | 0.569 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.061 | Plasma Protein Binding (PPB): | 89.76% |
| Volume Distribution (VD): | 0.76 | Fu: | 12.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.629 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.662 | CYP2C19-substrate: | 0.706 |
| CYP2C9-inhibitor: | 0.416 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.309 | CYP2D6-substrate: | 0.882 |
| CYP3A4-inhibitor: | 0.546 | CYP3A4-substrate: | 0.419 |
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ADMET: Excretion
| Clearance (CL): | 12.006 | Half-life (T1/2): | 0.71 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.197 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.533 | Maximum Recommended Daily Dose: | 0.197 |
| Skin Sensitization: | 0.794 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.411 |
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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 | ||
| ENC004638 |  |
0.698 | D06GCK |  |
0.304 | ||
| ENC004636 |  |
0.667 | D09DHY |  |
0.298 | ||
| ENC004637 |  |
0.568 | D0A8FB |  |
0.293 | ||
| ENC005931 |  |
0.536 | D0Y7TS |  |
0.279 | ||
| ENC005935 |  |
0.505 | D02LZB |  |
0.279 | ||
| ENC005936 |  |
0.481 | D0AO5H |  |
0.275 | ||
| ENC001522 |  |
0.452 | D0Q0PR |  |
0.274 | ||
| ENC002663 |  |
0.452 | D0J4JM |  |
0.265 | ||
| ENC006015 |  |
0.452 | D07TWN |  |
0.265 | ||
| ENC005937 |  |
0.452 | D00WVW |  |
0.260 | ||