NPs Basic Information
|
Name |
2,6-dimethyl-5-methoxyl-7-hydroxylchromone
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
7-hydroxy-5-methoxy-2,6-dimethylchromen-4-one
|
|
| SMILES |
COc1c(C)c(O)cc2oc(C)cc(=O)c12
|
|
| InChI |
InChI=1S/C12H12O4/c1-6-4-9(14)11-10(16-6)5-8(13)7(2)12(11)15-3/h4-5,13H,1-3H3
|
|
| InChIKey |
ANRJBSBFDBZFIH-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: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.802 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.654 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.083 | Plasma Protein Binding (PPB): | 87.61% |
| Volume Distribution (VD): | 0.709 | Fu: | 15.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.966 |
| CYP2C19-inhibitor: | 0.363 | CYP2C19-substrate: | 0.76 |
| CYP2C9-inhibitor: | 0.261 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.139 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.42 |
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ADMET: Excretion
| Clearance (CL): | 5.935 | Half-life (T1/2): | 0.594 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.412 | AMES Toxicity: | 0.463 |
| Rat Oral Acute Toxicity: | 0.223 | Maximum Recommended Daily Dose: | 0.444 |
| Skin Sensitization: | 0.585 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.055 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.298 |
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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 | ||
| ENC001518 |  |
0.694 | D0G4KG |  |
0.433 | ||
| ENC001495 |  |
0.686 | D06GCK |  |
0.400 | ||
| ENC001622 |  |
0.566 | D0FA2O |  |
0.343 | ||
| ENC004732 |  |
0.561 | D04AIT |  |
0.295 | ||
| ENC002207 |  |
0.561 | D08SKH |  |
0.271 | ||
| ENC001417 |  |
0.559 | D0O6KE |  |
0.267 | ||
| ENC001617 |  |
0.558 | D0K8KX |  |
0.256 | ||
| ENC001636 |  |
0.536 | D07MGA |  |
0.253 | ||
| ENC004675 |  |
0.509 | D0C6DT |  |
0.250 | ||
| ENC004990 |  |
0.508 | D01XNB |  |
0.250 | ||