NPs Basic Information
|
Name |
5-Hydroxy-2,3-dimethyl-7-methoxychromone
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
5-hydroxy-7-methoxy-2,3-dimethylchromen-4-one
|
|
| SMILES |
CC1=C(OC2=CC(=CC(=C2C1=O)O)OC)C
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|
| InChI |
InChI=1S/C12H12O4/c1-6-7(2)16-10-5-8(15-3)4-9(13)11(10)12(6)14/h4-5,13H,1-3H3
|
|
| InChIKey |
PPFAYRZVVNMEOR-UHFFFAOYSA-N
|
|
| Synonyms |
5-Hydroxy-2,3-dimethyl-7-methoxychromone
|
|
| CAS | NA | |
| PubChem CID | 5325551 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 2.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.802 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.716 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.268 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 89.98% |
| Volume Distribution (VD): | 0.751 | Fu: | 11.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.624 | CYP2C19-substrate: | 0.611 |
| CYP2C9-inhibitor: | 0.496 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.66 | CYP2D6-substrate: | 0.891 |
| CYP3A4-inhibitor: | 0.287 | CYP3A4-substrate: | 0.37 |
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ADMET: Excretion
| Clearance (CL): | 3.539 | Half-life (T1/2): | 0.507 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.712 | AMES Toxicity: | 0.604 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.364 |
| Skin Sensitization: | 0.528 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.796 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.19 |
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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 | ||
| ENC002335 |  |
0.712 | D06GCK |  |
0.318 | ||
| ENC005902 |  |
0.559 | D0FA2O |  |
0.304 | ||
| ENC001750 |  |
0.556 | D0K8KX |  |
0.304 | ||
| ENC002523 |  |
0.556 | D0G4KG |  |
0.297 | ||
| ENC005647 |  |
0.538 | D04AIT |  |
0.278 | ||
| ENC005903 |  |
0.538 | D07MGA |  |
0.253 | ||
| ENC006031 |  |
0.536 | D0C6DT |  |
0.250 | ||
| ENC002113 |  |
0.527 | D01XNB |  |
0.250 | ||
| ENC001495 |  |
0.509 | D04UTT |  |
0.247 | ||
| ENC003430 |  |
0.507 | D0G5UB |  |
0.241 | ||