NPs Basic Information
|
Name |
Diorcinol E
|
| Molecular Formula | C19H22O4 | |
| IUPAC Name* |
1-[4-hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutan-2-one
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)CC(=O)C(C)C)O
|
|
| InChI |
InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,11,20-21H,10H2,1-4H3
|
|
| InChIKey |
AWUDQBZSQDPGHG-UHFFFAOYSA-N
|
|
| Synonyms |
Diorcinol E
|
|
| CAS | NA | |
| PubChem CID | 72696571 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 314.4 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.829 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.13 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.256 | Pgp-substrate: | 0.801 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 97.02% |
| Volume Distribution (VD): | 0.51 | Fu: | 2.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.831 | CYP1A2-substrate: | 0.809 |
| CYP2C19-inhibitor: | 0.855 | CYP2C19-substrate: | 0.329 |
| CYP2C9-inhibitor: | 0.697 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.937 | CYP2D6-substrate: | 0.897 |
| CYP3A4-inhibitor: | 0.486 | CYP3A4-substrate: | 0.525 |
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ADMET: Excretion
| Clearance (CL): | 13.627 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.074 |
| Drug-inuced Liver Injury (DILI): | 0.624 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.242 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.622 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.605 |
| Respiratory Toxicity: | 0.76 |
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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 | ||
| ENC002964 |  |
0.694 | D02UFG |  |
0.291 | ||
| ENC003317 |  |
0.676 | D03TPR |  |
0.273 | ||
| ENC004163 |  |
0.671 | D06RGG |  |
0.273 | ||
| ENC004164 |  |
0.658 | D0M8RC |  |
0.268 | ||
| ENC002962 |  |
0.658 | D0S6JG |  |
0.265 | ||
| ENC003608 |  |
0.654 | D07MGA |  |
0.255 | ||
| ENC005185 |  |
0.633 | D04XEG |  |
0.255 | ||
| ENC002963 |  |
0.633 | D0L5FY |  |
0.250 | ||
| ENC004713 |  |
0.547 | D05VIX |  |
0.250 | ||
| ENC004152 |  |
0.543 | D0Y7PG |  |
0.247 | ||