NPs Basic Information
|
Name |
Lecanorin E
|
| Molecular Formula | C16H16O5 | |
| IUPAC Name* |
(3-hydroxy-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1)OC(=O)C2=C(C(=C(C=C2C)O)C)O)O
|
|
| InChI |
InChI=1S/C16H16O5/c1-8-4-11(17)7-12(5-8)21-16(20)14-9(2)6-13(18)10(3)15(14)19/h4-7,17-19H,1-3H3
|
|
| InChIKey |
BCUKIUGDTDBGBP-UHFFFAOYSA-N
|
|
| Synonyms |
Lecanorin E
|
|
| CAS | NA | |
| PubChem CID | 139587071 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 288.29 | ALogp: | 3.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.055 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.336 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.048 | Plasma Protein Binding (PPB): | 99.45% |
| Volume Distribution (VD): | 0.408 | Fu: | 1.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.941 | CYP1A2-substrate: | 0.878 |
| CYP2C19-inhibitor: | 0.534 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.659 | CYP2C9-substrate: | 0.789 |
| CYP2D6-inhibitor: | 0.758 | CYP2D6-substrate: | 0.531 |
| CYP3A4-inhibitor: | 0.421 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 13.194 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.1 |
| Rat Oral Acute Toxicity: | 0.499 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.113 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.519 |
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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 | ||
| ENC004713 |  |
0.719 | D07MGA |  |
0.300 | ||
| ENC003748 |  |
0.672 | D04AIT |  |
0.295 | ||
| ENC002944 |  |
0.569 | D0K8KX |  |
0.289 | ||
| ENC003732 |  |
0.562 | D0FA2O |  |
0.288 | ||
| ENC005402 |  |
0.549 | D0Y7PG |  |
0.279 | ||
| ENC003758 |  |
0.500 | D07EXH |  |
0.270 | ||
| ENC003180 |  |
0.486 | D06RGG |  |
0.263 | ||
| ENC001445 |  |
0.483 | D03TPR |  |
0.263 | ||
| ENC000979 |  |
0.479 | D06GCK |  |
0.263 | ||
| ENC002783 |  |
0.475 | D0H2ZW |  |
0.258 | ||