NPs Basic Information
|
Name |
1-(2,5-Dihydroxyphenyl)-3-methoxy-butan-1-one
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
(3R)-1-(2,5-dihydroxyphenyl)-3-methoxybutan-1-one
|
|
| SMILES |
C[C@H](CC(=O)C1=C(C=CC(=C1)O)O)OC
|
|
| InChI |
InChI=1S/C11H14O4/c1-7(15-2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6-7,12-13H,5H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
JYCQDCDWBLCDEA-SSDOTTSWSA-N
|
|
| Synonyms |
1-(2,5-dihydroxyphenyl)-3-methoxy-butan-1-one
|
|
| CAS | NA | |
| PubChem CID | 139589569 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 210.23 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.591 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.542 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.365 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.179 | Plasma Protein Binding (PPB): | 58.58% |
| Volume Distribution (VD): | 0.729 | Fu: | 36.76% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.195 | CYP1A2-substrate: | 0.574 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.812 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.664 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.274 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.521 | Half-life (T1/2): | 0.869 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.566 | AMES Toxicity: | 0.332 |
| Rat Oral Acute Toxicity: | 0.214 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.581 | Carcinogencity: | 0.514 |
| Eye Corrosion: | 0.076 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.327 |
——————————————————————————————————————————
*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 | ||
| ENC002464 |  |
0.711 | D0U0OT |  |
0.404 | ||
| ENC004796 |  |
0.600 | D0C4YC |  |
0.380 | ||
| ENC000344 |  |
0.568 | D0YF3X |  |
0.355 | ||
| ENC000097 |  |
0.533 | D08HVR |  |
0.351 | ||
| ENC002913 |  |
0.500 | D0Y6KO |  |
0.344 | ||
| ENC004178 |  |
0.441 | D0BA6T |  |
0.339 | ||
| ENC000069 |  |
0.438 | D0I8FI |  |
0.333 | ||
| ENC004317 |  |
0.431 | D01WJL |  |
0.327 | ||
| ENC002095 |  |
0.415 | D0P7JZ |  |
0.323 | ||
| ENC000777 |  |
0.415 | D0I3RO |  |
0.317 | ||