NPs Basic Information
|
Name |
1′-(4-hydroxyphenethoxy)-1″-oxopropan-2″-(S)-yl-2′-(S)-hydroxypropanoate
|
| Molecular Formula | C14H18O6 | |
| IUPAC Name* |
[1-[2-(4-hydroxyphenyl)ethoxy]-1-oxopropan-2-yl]2-hydroxypropanoate
|
|
| SMILES |
CC(O)C(=O)OC(C)C(=O)OCCc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C14H18O6/c1-9(15)13(17)20-10(2)14(18)19-8-7-11-3-5-12(16)6-4-11/h3-6,9-10,15-16H,7-8H2,1-2H3/t9-,10-/m0/s1
|
|
| InChIKey |
QQZBDXHGXQUEBG-UWVGGRQHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 282.29 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.762 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.477 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.157 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 39.07% |
| Volume Distribution (VD): | 0.895 | Fu: | 68.46% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.252 |
| CYP2C19-inhibitor: | 0.279 | CYP2C19-substrate: | 0.267 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.714 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.612 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.232 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.006 | Half-life (T1/2): | 0.921 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.608 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.77 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.762 |
| Respiratory Toxicity: | 0.067 |
——————————————————————————————————————————
*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 | ||
| ENC005814 |  |
1.000 | D01CRB |  |
0.391 | ||
| ENC005811 |  |
0.727 | D0B3QM |  |
0.379 | ||
| ENC005812 |  |
0.727 | D0I2MK |  |
0.372 | ||
| ENC001422 |  |
0.552 | D0W1RY |  |
0.371 | ||
| ENC004815 |  |
0.453 | D03XTC |  |
0.366 | ||
| ENC005815 |  |
0.438 | D00LFB |  |
0.345 | ||
| ENC000870 |  |
0.429 | D0R1QE |  |
0.343 | ||
| ENC000350 |  |
0.414 | D01UXC |  |
0.342 | ||
| ENC003452 |  |
0.411 | D03ROX |  |
0.333 | ||
| ENC002602 |  |
0.405 | D0A6CQ |  |
0.333 | ||