NPs Basic Information
|
Name |
Corynether A
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
2-(2,4-dihydroxy-6-methylphenoxy)-4-hydroxy-6-methylbenzoic acid
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)O)OC2=C(C=C(C=C2C)O)O)O
|
|
| InChI |
InChI=1S/C15H14O6/c1-7-3-10(17)6-12(13(7)15(19)20)21-14-8(2)4-9(16)5-11(14)18/h3-6,16-18H,1-2H3,(H,19,20)
|
|
| InChIKey |
ZXWOXXVHOUPFOK-UHFFFAOYSA-N
|
|
| Synonyms |
Corynether A
|
|
| CAS | NA | |
| PubChem CID | 42611551 | |
| 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: | 290.27 | ALogp: | 2.6 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.574 | MDCK Permeability: | 0.00000735 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.217 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.927 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 95.49% |
| Volume Distribution (VD): | 0.35 | Fu: | 3.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.45 | CYP1A2-substrate: | 0.211 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.046 |
| CYP2C9-inhibitor: | 0.399 | CYP2C9-substrate: | 0.187 |
| CYP2D6-inhibitor: | 0.322 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.097 |
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ADMET: Excretion
| Clearance (CL): | 9.666 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.821 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.912 | Maximum Recommended Daily Dose: | 0.875 |
| Skin Sensitization: | 0.799 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.879 |
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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 |  |
0.549 | D07MGA |  |
0.330 | ||
| ENC005416 |  |
0.538 | D04AIT |  |
0.326 | ||
| ENC003748 |  |
0.534 | D07EXH |  |
0.311 | ||
| ENC005123 |  |
0.528 | D0K8KX |  |
0.303 | ||
| ENC003732 |  |
0.500 | D03TPR |  |
0.277 | ||
| ENC000674 |  |
0.500 | D06RGG |  |
0.277 | ||
| ENC001490 |  |
0.500 | D06GCK |  |
0.276 | ||
| ENC002461 |  |
0.494 | D0H2ZW |  |
0.272 | ||
| ENC005122 |  |
0.486 | D0S6JG |  |
0.269 | ||
| ENC003724 |  |
0.474 | D02UFG |  |
0.263 | ||