NPs Basic Information
|
Name |
4-hydroxy-6,9-dimethylisochromen-1-one
|
| Molecular Formula | C11H10O3 | |
| IUPAC Name* |
7-hydroxy-3,5-dimethylisochromen-1-one
|
|
| SMILES |
Cc1cc2c(C)cc(O)cc2c(=O)o1
|
|
| InChI |
InChI=1S/C11H10O3/c1-6-3-8(12)5-10-9(6)4-7(2)14-11(10)13/h3-5,12H,1-2H3
|
|
| InChIKey |
LAPUFWKKGOUUAN-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: | 190.2 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.694 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.715 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.45 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 85.85% |
| Volume Distribution (VD): | 0.61 | Fu: | 13.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.902 |
| CYP2C19-inhibitor: | 0.533 | CYP2C19-substrate: | 0.277 |
| CYP2C9-inhibitor: | 0.196 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.355 | CYP2D6-substrate: | 0.877 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 7.844 | Half-life (T1/2): | 0.595 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.864 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.115 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.633 | Carcinogencity: | 0.118 |
| Eye Corrosion: | 0.446 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.347 |
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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 | ||
| ENC005179 |  |
0.647 | D0FA2O |  |
0.417 | ||
| ENC001617 |  |
0.583 | D0G4KG |  |
0.282 | ||
| ENC001542 |  |
0.520 | D07EXH |  |
0.265 | ||
| ENC004676 |  |
0.520 | D04AIT |  |
0.263 | ||
| ENC005370 |  |
0.520 | D0S5CH |  |
0.258 | ||
| ENC006014 |  |
0.519 | D0G5UB |  |
0.256 | ||
| ENC001940 |  |
0.500 | D0K8KX |  |
0.256 | ||
| ENC002113 |  |
0.463 | D07MGA |  |
0.253 | ||
| ENC005125 |  |
0.455 | D0JO3U |  |
0.250 | ||
| ENC004675 |  |
0.446 | D02UFG |  |
0.238 | ||