NPs Basic Information
|
Name |
1-(2,4-dihydroxy-6-methylbenzoyl)- glycerol
|
| Molecular Formula | C11H14O6 | |
| IUPAC Name* |
2,3-dihydroxypropyl2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
Cc1cc(O)cc(O)c1C(=O)OCC(O)CO
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|
| 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
|
|
| InChIKey |
FUTKBYODICXHRE-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: | 242.23 | ALogp: | -0.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.567 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.308 | MDCK Permeability: | 0.00013017 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.775 |
| Human Intestinal Absorption (HIA): | 0.25 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.315 | Plasma Protein Binding (PPB): | 67.59% |
| Volume Distribution (VD): | 0.658 | Fu: | 40.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.675 | CYP1A2-substrate: | 0.078 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.618 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.194 |
| CYP3A4-inhibitor: | 0.134 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 13.555 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.263 | AMES Toxicity: | 0.204 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.533 |
| Respiratory Toxicity: | 0.143 |
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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 | ||
 |
D0I3RO |  |
0.273 | ||||
|
D02UFG |  |
0.269 | ||||
|
D0U0OT |  |
0.269 | ||||
|
D0Y6KO |  |
0.264 | ||||
|
D08HVR |  |
0.262 | ||||
|
D0M8RC |  |
0.261 | ||||
|
D07EXH |  |
0.255 | ||||
|
D0BA6T |  |
0.254 | ||||
|
D04PHC |  |
0.250 | ||||
|
D04XEG |  |
0.247 | ||||