NPs Basic Information
|
Name |
NK-A 17e233
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol
|
|
| SMILES |
COc1cc(C)c(Oc2cc(C)cc(O)c2O)c(O)c1
|
|
| InChI |
InChI=1S/C15H16O5/c1-8-4-11(16)14(18)13(5-8)20-15-9(2)6-10(19-3)7-12(15)17/h4-7,16-18H,1-3H3
|
|
| InChIKey |
JGXPRDVSWGDODG-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: | 3.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.998 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.107 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.861 |
| 30% Bioavailability (F30%): | 0.064 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 98.95% |
| Volume Distribution (VD): | 0.467 | Fu: | 1.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.384 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.454 | CYP2C9-substrate: | 0.755 |
| CYP2D6-inhibitor: | 0.56 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.192 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 12.855 | Half-life (T1/2): | 0.891 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.205 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.812 | Maximum Recommended Daily Dose: | 0.895 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.218 |
| Eye Corrosion: | 0.247 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.673 |
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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 | ||
| ENC005123 |  |
0.742 | D06GCK |  |
0.337 | ||
| ENC002368 |  |
0.667 | D07MGA |  |
0.322 | ||
| ENC000979 |  |
0.656 | D01XNB |  |
0.274 | ||
| ENC000827 |  |
0.591 | D0C6DT |  |
0.274 | ||
| ENC002783 |  |
0.547 | D04AIT |  |
0.273 | ||
| ENC002663 |  |
0.531 | D0K8KX |  |
0.267 | ||
| ENC003180 |  |
0.521 | D0Y7PG |  |
0.256 | ||
| ENC004643 |  |
0.514 | D06RGG |  |
0.255 | ||
| ENC005170 |  |
0.512 | D03TPR |  |
0.255 | ||
| ENC002461 |  |
0.507 | D0FA2O |  |
0.247 | ||