NPs Basic Information
|
Name |
1''-O-methyl-8-hydroxymethyl-daidzein
|
| Molecular Formula | C17H14O5 | |
| IUPAC Name* |
7-hydroxy-3-(4-hydroxyphenyl)-8-(methoxymethyl)chromen-4-one
|
|
| SMILES |
COCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O
|
|
| InChI |
InChI=1S/C17H14O5/c1-21-8-14-15(19)7-6-12-16(20)13(9-22-17(12)14)10-2-4-11(18)5-3-10/h2-7,9,18-19H,8H2,1H3
|
|
| InChIKey |
XORIEHFNEUEBOJ-UHFFFAOYSA-N
|
|
| Synonyms |
1''-O-methyl-8-hydroxymethyl-daidzein
|
|
| CAS | NA | |
| PubChem CID | 139586577 | |
| 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: | 298.29 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.768 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.654 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.191 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.911 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.049 | Plasma Protein Binding (PPB): | 95.61% |
| Volume Distribution (VD): | 0.491 | Fu: | 4.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.704 |
| CYP2C19-inhibitor: | 0.438 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.535 | CYP2C9-substrate: | 0.563 |
| CYP2D6-inhibitor: | 0.654 | CYP2D6-substrate: | 0.647 |
| CYP3A4-inhibitor: | 0.526 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 5.09 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.77 | AMES Toxicity: | 0.615 |
| Rat Oral Acute Toxicity: | 0.614 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.578 | Carcinogencity: | 0.854 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.575 |
| Respiratory Toxicity: | 0.272 |
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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 | ||
| ENC001576 |  |
0.611 | D0R2OA |  |
0.371 | ||
| ENC001771 |  |
0.551 | D0J7RK |  |
0.319 | ||
| ENC001550 |  |
0.532 | D06TJJ |  |
0.314 | ||
| ENC005410 |  |
0.449 | D0H6TP |  |
0.309 | ||
| ENC004476 |  |
0.446 | D04AIT |  |
0.304 | ||
| ENC002756 |  |
0.424 | D01XBA |  |
0.298 | ||
| ENC002757 |  |
0.419 | D0K8KX |  |
0.298 | ||
| ENC003721 |  |
0.418 | D0Y2NE |  |
0.297 | ||
| ENC002755 |  |
0.418 | D06KYN |  |
0.296 | ||
| ENC003373 |  |
0.416 | D0Q9ON |  |
0.296 | ||