NPs Basic Information
|
Name |
Lecanorin F
|
| Molecular Formula | C16H16O5 | |
| IUPAC Name* |
(3-hydroxy-2,5-dimethylphenyl) 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=C(C(=C1)OC(=O)C2=C(C=C(C=C2C)O)O)C)O
|
|
| InChI |
InChI=1S/C16H16O5/c1-8-4-12(18)10(3)14(5-8)21-16(20)15-9(2)6-11(17)7-13(15)19/h4-7,17-19H,1-3H3
|
|
| InChIKey |
CCEOVCDVGADDPO-UHFFFAOYSA-N
|
|
| Synonyms |
Lecanorin F
|
|
| CAS | NA | |
| PubChem CID | 139587577 | |
| 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: | -5.023 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.067 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.976 |
| 30% Bioavailability (F30%): | 0.478 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.078 | Plasma Protein Binding (PPB): | 98.94% |
| Volume Distribution (VD): | 0.423 | Fu: | 1.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.654 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.673 | CYP2C9-substrate: | 0.827 |
| CYP2D6-inhibitor: | 0.775 | CYP2D6-substrate: | 0.697 |
| CYP3A4-inhibitor: | 0.483 | CYP3A4-substrate: | 0.168 |
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ADMET: Excretion
| Clearance (CL): | 14.212 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.358 | AMES Toxicity: | 0.146 |
| Rat Oral Acute Toxicity: | 0.345 | Maximum Recommended Daily Dose: | 0.936 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.375 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.55 |
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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 | ||
| ENC003732 |  |
0.701 | D07MGA |  |
0.345 | ||
| ENC003724 |  |
0.672 | D04AIT |  |
0.326 | ||
| ENC004713 |  |
0.667 | D0K8KX |  |
0.303 | ||
| ENC003758 |  |
0.636 | D0FA2O |  |
0.288 | ||
| ENC003695 |  |
0.622 | D07EXH |  |
0.270 | ||
| ENC002591 |  |
0.534 | D0Y7PG |  |
0.264 | ||
| ENC002461 |  |
0.533 | D06GCK |  |
0.263 | ||
| ENC005123 |  |
0.528 | D0H2ZW |  |
0.258 | ||
| ENC002944 |  |
0.527 | D0JO3U |  |
0.255 | ||
| ENC000936 |  |
0.519 | D05VIX |  |
0.253 | ||