NPs Basic Information
|
Name |
3,5-dihydroxy-2-methyl-4H-chromen-4-one
|
| Molecular Formula | C10H8O4 | |
| IUPAC Name* |
3,5-dihydroxy-2-methylchromen-4-one
|
|
| SMILES |
Cc1oc2cccc(O)c2c(=O)c1O
|
|
| InChI |
InChI=1S/C10H8O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-4,11-12H,1H3
|
|
| InChIKey |
AHUXDLHAOVQXCH-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: | 192.17 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.67 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.05 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 91.81% |
| Volume Distribution (VD): | 0.625 | Fu: | 12.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.903 | CYP1A2-substrate: | 0.891 |
| CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.156 |
| CYP2C9-inhibitor: | 0.317 | CYP2C9-substrate: | 0.832 |
| CYP2D6-inhibitor: | 0.448 | CYP2D6-substrate: | 0.361 |
| CYP3A4-inhibitor: | 0.134 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 3.863 | Half-life (T1/2): | 0.852 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.093 |
| Drug-inuced Liver Injury (DILI): | 0.776 | AMES Toxicity: | 0.546 |
| Rat Oral Acute Toxicity: | 0.254 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.76 | Carcinogencity: | 0.423 |
| Eye Corrosion: | 0.577 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.173 |
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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 | ||
| ENC001447 |  |
0.574 | D0K8KX |  |
0.361 | ||
| ENC004887 |  |
0.571 | D04AIT |  |
0.297 | ||
| ENC004883 |  |
0.571 | D0QV5T |  |
0.289 | ||
| ENC002671 |  |
0.537 | D06GCK |  |
0.289 | ||
| ENC002284 |  |
0.477 | D0Y7PG |  |
0.278 | ||
| ENC004886 |  |
0.477 | D07HBX |  |
0.275 | ||
| ENC005347 |  |
0.453 | D0E3OF |  |
0.272 | ||
| ENC004138 |  |
0.449 | D0Z3DY |  |
0.269 | ||
| ENC005904 |  |
0.446 | D02TJS |  |
0.267 | ||
| ENC002283 |  |
0.446 | D0H6QU |  |
0.267 | ||