NPs Basic Information
|
Name |
2,4-Dihydroxy-6-methylbenzoic acid (2S)-2,3-dihydroxypropyl ester
|
| Molecular Formula | C11H14O6 | |
| IUPAC Name* |
[(2S)-2,3-dihydroxypropyl] 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)OC[C@H](CO)O)O)O
|
|
| InChI |
InChI=1S/C11H14O6/c1-6-2-7(13)3-9(15)10(6)11(16)17-5-8(14)4-12/h2-3,8,12-15H,4-5H2,1H3/t8-/m0/s1
|
|
| InChIKey |
FUTKBYODICXHRE-QMMMGPOBSA-N
|
|
| Synonyms |
Hydroxypropan-2', 3'-diol orsellinate; 2,4-Dihydroxy-6-methylbenzoic acid (2S)-2,3-dihydroxypropyl ester
|
|
| CAS | NA | |
| PubChem CID | 71501072 | |
| 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: | 242.22 | ALogp: | 0.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.567 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.013 | MDCK Permeability: | 0.00003960 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.974 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.984 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.319 | Plasma Protein Binding (PPB): | 74.22% |
| Volume Distribution (VD): | 0.624 | Fu: | 34.67% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.665 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.621 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.142 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.549 | Half-life (T1/2): | 0.933 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.167 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.467 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.829 |
| Respiratory Toxicity: | 0.182 |
——————————————————————————————————————————
*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 | ||
| ENC005228 |  |
1.000 | D0I3RO |  |
0.273 | ||
| ENC003332 |  |
0.667 | D02UFG |  |
0.269 | ||
| ENC005901 |  |
0.641 | D0U0OT |  |
0.269 | ||
| ENC002155 |  |
0.610 | D0Y6KO |  |
0.264 | ||
| ENC002653 |  |
0.590 | D08HVR |  |
0.262 | ||
| ENC004206 |  |
0.581 | D0M8RC |  |
0.261 | ||
| ENC000729 |  |
0.580 | D07EXH |  |
0.255 | ||
| ENC000674 |  |
0.551 | D0BA6T |  |
0.254 | ||
| ENC004205 |  |
0.550 | D04PHC |  |
0.250 | ||
| ENC005900 |  |
0.547 | D04XEG |  |
0.247 | ||