NPs Basic Information
|
Name |
Epicoccone E
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
5-hydroxy-6,7-dimethoxy-4-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
COc1c(O)c(C)c2c(c1OC)C(=O)OC2
|
|
| InChI |
InChI=1S/C11H12O5/c1-5-6-4-16-11(13)7(6)9(14-2)10(15-3)8(5)12/h12H,4H2,1-3H3
|
|
| InChIKey |
OBZJBTXTGHIBFO-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: | 224.21 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.932 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 93.63% |
| Volume Distribution (VD): | 0.638 | Fu: | 11.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.832 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.327 |
| CYP2C9-inhibitor: | 0.13 | CYP2C9-substrate: | 0.631 |
| CYP2D6-inhibitor: | 0.096 | CYP2D6-substrate: | 0.367 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.186 |
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ADMET: Excretion
| Clearance (CL): | 13.702 | Half-life (T1/2): | 0.831 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.171 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.928 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.566 |
| Eye Corrosion: | 0.269 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.28 |
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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 | ||
| ENC005336 |  |
0.720 | D04FBR |  |
0.354 | ||
| ENC004362 |  |
0.694 | D0G4KG |  |
0.333 | ||
| ENC005913 |  |
0.694 | D06GCK |  |
0.273 | ||
| ENC004504 |  |
0.694 | D02LZB |  |
0.269 | ||
| ENC001919 |  |
0.660 | D04TDQ |  |
0.267 | ||
| ENC002722 |  |
0.627 | D0L1JW |  |
0.255 | ||
| ENC003029 |  |
0.538 | D09DHY |  |
0.255 | ||
| ENC003016 |  |
0.509 | D0C1SF |  |
0.241 | ||
| ENC005912 |  |
0.467 | D0C6DT |  |
0.236 | ||
| ENC005911 |  |
0.467 | D01XNB |  |
0.236 | ||