NPs Basic Information
|
Name |
Epicoccether I
|
| Molecular Formula | C18H18O6 | |
| IUPAC Name* |
2,4,9-trimethoxy-7-methyl-12H-benzo[b][1,5]benzodioxocin-10-one
|
|
| SMILES |
COc1cc2c(c(OC)c1)Oc1cc(C)cc(OC)c1C(=O)OC2
|
|
| InChI |
InChI=1S/C18H18O6/c1-10-5-13(21-3)16-14(6-10)24-17-11(9-23-18(16)19)7-12(20-2)8-15(17)22-4/h5-8H,9H2,1-4H3
|
|
| InChIKey |
KUXKEBQQZSWPJY-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: | 330.34 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.785 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.093 | MDCK Permeability: | 0.00002550 |
| Pgp-inhibitor: | 0.917 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.062 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.294 | Plasma Protein Binding (PPB): | 85.39% |
| Volume Distribution (VD): | 0.752 | Fu: | 12.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.902 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.911 | CYP2C19-substrate: | 0.845 |
| CYP2C9-inhibitor: | 0.523 | CYP2C9-substrate: | 0.909 |
| CYP2D6-inhibitor: | 0.186 | CYP2D6-substrate: | 0.931 |
| CYP3A4-inhibitor: | 0.723 | CYP3A4-substrate: | 0.591 |
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ADMET: Excretion
| Clearance (CL): | 10.176 | Half-life (T1/2): | 0.466 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.443 | AMES Toxicity: | 0.402 |
| Rat Oral Acute Toxicity: | 0.676 | Maximum Recommended Daily Dose: | 0.675 |
| Skin Sensitization: | 0.673 | Carcinogencity: | 0.547 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.583 |
| Respiratory Toxicity: | 0.769 |
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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 | ||
| ENC001927 |  |
0.455 | D0C1SF |  |
0.361 | ||
| ENC003227 |  |
0.444 | D0D4HN |  |
0.357 | ||
| ENC004019 |  |
0.441 | D02LZB |  |
0.352 | ||
| ENC001921 |  |
0.439 | D06GCK |  |
0.347 | ||
| ENC006147 |  |
0.439 | D04TDQ |  |
0.345 | ||
| ENC000877 |  |
0.439 | D09DHY |  |
0.336 | ||
| ENC004018 |  |
0.439 | D0L1JW |  |
0.324 | ||
| ENC004017 |  |
0.424 | D0F7CS |  |
0.319 | ||
| ENC004016 |  |
0.424 | D01FFA |  |
0.306 | ||
| ENC002005 |  |
0.419 | D0S9QA |  |
0.304 | ||