NPs Basic Information
|
Name |
6-hydroxymethyleugenitin
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
5-hydroxy-6-(hydroxymethyl)-7-methoxy-2-methylchromen-4-one
|
|
| SMILES |
COc1cc2oc(C)cc(=O)c2c(O)c1CO
|
|
| InChI |
InChI=1S/C12H12O5/c1-6-3-8(14)11-10(17-6)4-9(16-2)7(5-13)12(11)15/h3-4,13,15H,5H2,1-2H3
|
|
| InChIKey |
NDYIQSCPWYVZEJ-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: | 236.22 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.831 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.878 | MDCK Permeability: | 0.00000925 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.888 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.922 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.073 | Plasma Protein Binding (PPB): | 73.65% |
| Volume Distribution (VD): | 0.885 | Fu: | 30.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.912 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.698 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.702 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.714 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.359 |
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ADMET: Excretion
| Clearance (CL): | 7.137 | Half-life (T1/2): | 0.915 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.44 | AMES Toxicity: | 0.478 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.071 |
| Skin Sensitization: | 0.374 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.299 |
| Respiratory Toxicity: | 0.15 |
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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 | ||
 |
D06GCK |  |
0.386 | ||||
|
D0G4KG |  |
0.356 | ||||
|
D04AIT |  |
0.284 | ||||
|
D0FA2O |  |
0.274 | ||||
|
D07MGA |  |
0.274 | ||||
|
D0K8KX |  |
0.262 | ||||
|
D07MUN |  |
0.254 | ||||
|
D0E9CD |  |
0.246 | ||||
|
D0N0OU |  |
0.241 | ||||
|
D0J4IX |  |
0.241 | ||||