NPs Basic Information
|
Name |
5-hydroxy-2-(hydroxymethyl)-8-methoxy-4H-chromen-4-one
|
| Molecular Formula | C11H10O5 | |
| IUPAC Name* |
5-hydroxy-2-(hydroxymethyl)-8-methoxychromen-4-one
|
|
| SMILES |
COC1=C2C(=C(C=C1)O)C(=O)C=C(O2)CO
|
|
| InChI |
InChI=1S/C11H10O5/c1-15-9-3-2-7(13)10-8(14)4-6(5-12)16-11(9)10/h2-4,12-13H,5H2,1H3
|
|
| InChIKey |
ZNCCFUQJVRKILI-UHFFFAOYSA-N
|
|
| Synonyms |
5-hydroxy-2-(hydroxymethyl)-8-methoxy-4H-chromen-4-one
|
|
| CAS | NA | |
| PubChem CID | 156582516 | |
| 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: | 222.19 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.803 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.339 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.068 | Plasma Protein Binding (PPB): | 75.04% |
| Volume Distribution (VD): | 1.025 | Fu: | 33.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.328 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.091 | CYP2D6-substrate: | 0.72 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.306 |
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ADMET: Excretion
| Clearance (CL): | 8.209 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.513 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.633 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.443 | Carcinogencity: | 0.268 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.136 |
| Respiratory Toxicity: | 0.246 |
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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 | ||
| ENC005716 |  |
0.700 | D0E9CD |  |
0.370 | ||
| ENC005717 |  |
0.700 | D06GCK |  |
0.361 | ||
| ENC005905 |  |
0.475 | D07MGA |  |
0.329 | ||
| ENC002363 |  |
0.458 | D0G4KG |  |
0.311 | ||
| ENC004732 |  |
0.452 | D04AIT |  |
0.308 | ||
| ENC002207 |  |
0.452 | D08SKH |  |
0.304 | ||
| ENC006095 |  |
0.451 | D0U0OT |  |
0.292 | ||
| ENC001524 |  |
0.441 | D0K8KX |  |
0.268 | ||
| ENC001951 |  |
0.417 | D0C4YC |  |
0.259 | ||
| ENC000777 |  |
0.411 | D0BA6T |  |
0.258 | ||