NPs Basic Information
|
Name |
licanorin
|
| Molecular Formula | C15H14O5 | |
| IUPAC Name* |
(3-hydroxy-5-methylphenyl)2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
Cc1cc(O)cc(OC(=O)c2c(C)cc(O)cc2O)c1
|
|
| InChI |
InChI=1S/C15H14O5/c1-8-3-10(16)6-12(4-8)20-15(19)14-9(2)5-11(17)7-13(14)18/h3-7,16-18H,1-2H3
|
|
| InChIKey |
LRMGCIMCOOHPQA-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: | 274.27 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.069 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.777 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 97.64% |
| Volume Distribution (VD): | 0.48 | Fu: | 1.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.682 |
| CYP2C19-inhibitor: | 0.607 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.626 | CYP2C9-substrate: | 0.905 |
| CYP2D6-inhibitor: | 0.839 | CYP2D6-substrate: | 0.644 |
| CYP3A4-inhibitor: | 0.693 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 14.004 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.316 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.349 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.235 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.596 |
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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 | ||
| ENC003724 |  |
0.719 | D07EXH |  |
0.322 | ||
| ENC003748 |  |
0.667 | D07MGA |  |
0.322 | ||
| ENC002944 |  |
0.657 | D04AIT |  |
0.318 | ||
| ENC005402 |  |
0.636 | D0K8KX |  |
0.295 | ||
| ENC003732 |  |
0.556 | D0Y7PG |  |
0.286 | ||
| ENC002591 |  |
0.549 | D0H2ZW |  |
0.278 | ||
| ENC002965 |  |
0.547 | D02UFG |  |
0.270 | ||
| ENC004163 |  |
0.545 | D04XEG |  |
0.264 | ||
| ENC002445 |  |
0.530 | D0M8RC |  |
0.263 | ||
| ENC003317 |  |
0.526 | D0S6JG |  |
0.261 | ||