NPs Basic Information
|
Name |
5,7-dihydroxyl-2,6,8-trimethylchromone
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
5,7-dihydroxy-2,6,8-trimethylchromen-4-one
|
|
| SMILES |
Cc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1
|
|
| InChI |
InChI=1S/C12H12O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h4,14-15H,1-3H3
|
|
| InChIKey |
ODNMTIVRLHXQTE-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: | 220.22 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.861 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 92.48% |
| Volume Distribution (VD): | 0.633 | Fu: | 8.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.916 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.605 |
| CYP2C9-inhibitor: | 0.259 | CYP2C9-substrate: | 0.756 |
| CYP2D6-inhibitor: | 0.218 | CYP2D6-substrate: | 0.364 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 6.361 | Half-life (T1/2): | 0.695 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.366 |
| Rat Oral Acute Toxicity: | 0.391 | Maximum Recommended Daily Dose: | 0.656 |
| Skin Sensitization: | 0.86 | Carcinogencity: | 0.447 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.817 |
| Respiratory Toxicity: | 0.153 |
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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 | ||
| ENC001622 |  |
0.608 | D0FA2O |  |
0.391 | ||
| ENC001518 |  |
0.577 | D0G4KG |  |
0.377 | ||
| ENC003370 |  |
0.527 | D06GCK |  |
0.291 | ||
| ENC001495 |  |
0.518 | D0O6KE |  |
0.270 | ||
| ENC005335 |  |
0.508 | D04AIT |  |
0.266 | ||
| ENC004989 |  |
0.500 | D0K8KX |  |
0.244 | ||
| ENC006031 |  |
0.466 | D0JO3U |  |
0.239 | ||
| ENC005334 |  |
0.450 | D0N0OU |  |
0.236 | ||
| ENC001940 |  |
0.439 | D06XZW |  |
0.231 | ||
| ENC003029 |  |
0.436 | D09EBS |  |
0.224 | ||