NPs Basic Information
|
Name |
Lecanorin D
|
| Molecular Formula | C17H18O5 | |
| IUPAC Name* |
(3-hydroxy-2,4,5-trimethylphenyl) 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C)O)C)O)O
|
|
| InChI |
InChI=1S/C17H18O5/c1-8-6-14(11(4)16(20)10(8)3)22-17(21)15-9(2)5-12(18)7-13(15)19/h5-7,18-20H,1-4H3
|
|
| InChIKey |
BEFOTXLNBXMRFI-UHFFFAOYSA-N
|
|
| Synonyms |
Lecanorin D
|
|
| CAS | NA | |
| PubChem CID | 139587246 | |
| 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: | 302.32 | ALogp: | 4.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.065 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.974 |
| 30% Bioavailability (F30%): | 0.797 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 99.71% |
| Volume Distribution (VD): | 0.407 | Fu: | 1.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.929 | CYP1A2-substrate: | 0.928 |
| CYP2C19-inhibitor: | 0.543 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.651 | CYP2C9-substrate: | 0.74 |
| CYP2D6-inhibitor: | 0.676 | CYP2D6-substrate: | 0.63 |
| CYP3A4-inhibitor: | 0.431 | CYP3A4-substrate: | 0.193 |
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ADMET: Excretion
| Clearance (CL): | 13.97 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.317 | AMES Toxicity: | 0.093 |
| Rat Oral Acute Toxicity: | 0.406 | Maximum Recommended Daily Dose: | 0.928 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.099 | Eye Irritation: | 0.961 |
| Respiratory Toxicity: | 0.5 |
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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 | ||
| ENC003748 |  |
0.701 | D07MGA |  |
0.308 | ||
| ENC003758 |  |
0.604 | D0K8KX |  |
0.297 | ||
| ENC003724 |  |
0.562 | D04AIT |  |
0.289 | ||
| ENC004713 |  |
0.556 | D0FA2O |  |
0.280 | ||
| ENC003695 |  |
0.542 | D0JO3U |  |
0.276 | ||
| ENC003680 |  |
0.515 | D0L5FY |  |
0.275 | ||
| ENC002591 |  |
0.500 | D06GCK |  |
0.270 | ||
| ENC002470 |  |
0.488 | D07EXH |  |
0.262 | ||
| ENC000729 |  |
0.484 | D0H2ZW |  |
0.253 | ||
| ENC005301 |  |
0.477 | D0O6KE |  |
0.252 | ||