NPs Basic Information
|
Name |
Epicoccether H
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
3-(hydroxymethyl)-2-(3-hydroxy-5-methylphenoxy)-5-methoxyphenol
|
|
| SMILES |
COc1cc(O)c(Oc2cc(C)cc(O)c2)c(CO)c1
|
|
| InChI |
InChI=1S/C15H16O5/c1-9-3-11(17)6-13(4-9)20-15-10(8-16)5-12(19-2)7-14(15)18/h3-7,16-18H,8H2,1-2H3
|
|
| InChIKey |
JNHRIGOYQWBNIN-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: | 276.29 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.796 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.904 | MDCK Permeability: | 0.00000896 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.323 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.919 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 95.30% |
| Volume Distribution (VD): | 0.528 | Fu: | 4.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.799 |
| CYP2C19-inhibitor: | 0.213 | CYP2C19-substrate: | 0.13 |
| CYP2C9-inhibitor: | 0.134 | CYP2C9-substrate: | 0.838 |
| CYP2D6-inhibitor: | 0.752 | CYP2D6-substrate: | 0.894 |
| CYP3A4-inhibitor: | 0.326 | CYP3A4-substrate: | 0.308 |
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ADMET: Excretion
| Clearance (CL): | 12.765 | Half-life (T1/2): | 0.924 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.064 | AMES Toxicity: | 0.149 |
| Rat Oral Acute Toxicity: | 0.434 | Maximum Recommended Daily Dose: | 0.947 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.361 |
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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 | ||
| ENC000979 |  |
0.754 | D07MGA |  |
0.303 | ||
| ENC005290 |  |
0.594 | D06GCK |  |
0.292 | ||
| ENC002944 |  |
0.556 | D0S6JG |  |
0.272 | ||
| ENC005289 |  |
0.548 | D04AIT |  |
0.270 | ||
| ENC005402 |  |
0.535 | D03TPR |  |
0.266 | ||
| ENC005291 |  |
0.526 | D06RGG |  |
0.266 | ||
| ENC002445 |  |
0.522 | D04UTT |  |
0.255 | ||
| ENC005122 |  |
0.514 | D07EXH |  |
0.254 | ||
| ENC004152 |  |
0.475 | D0K8KX |  |
0.250 | ||
| ENC004713 |  |
0.473 | D02UFG |  |
0.250 | ||