NPs Basic Information
|
Name |
3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
3-(3,4-dihydroxyphenyl)-2-hydroxy-1-(4-hydroxy-2-methoxyphenyl)propan-1-one
|
|
| SMILES |
COC1=C(C=CC(=C1)O)C(=O)C(CC2=CC(=C(C=C2)O)O)O
|
|
| InChI |
InChI=1S/C16H16O6/c1-22-15-8-10(17)3-4-11(15)16(21)14(20)7-9-2-5-12(18)13(19)6-9/h2-6,8,14,17-20H,7H2,1H3
|
|
| InChIKey |
BNOLOXUNKKENIR-UHFFFAOYSA-N
|
|
| Synonyms |
3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone; LMPK12120578
|
|
| CAS | NA | |
| PubChem CID | 42607725 | |
| 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: | 304.29 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.498 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.911 | MDCK Permeability: | 0.00000687 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.096 | 20% Bioavailability (F20%): | 0.956 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.073 | Plasma Protein Binding (PPB): | 90.21% |
| Volume Distribution (VD): | 0.482 | Fu: | 10.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.603 | CYP1A2-substrate: | 0.782 |
| CYP2C19-inhibitor: | 0.144 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.318 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.434 | CYP2D6-substrate: | 0.706 |
| CYP3A4-inhibitor: | 0.523 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 14.672 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.062 |
| Drug-inuced Liver Injury (DILI): | 0.47 | AMES Toxicity: | 0.543 |
| Rat Oral Acute Toxicity: | 0.164 | Maximum Recommended Daily Dose: | 0.159 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.888 |
| Respiratory Toxicity: | 0.062 |
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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 | ||
| ENC001848 |  |
0.532 | D0U3YB |  |
0.463 | ||
| ENC002587 |  |
0.458 | D0U0OT |  |
0.449 | ||
| ENC001579 |  |
0.456 | D08HVR |  |
0.426 | ||
| ENC005996 |  |
0.455 | D0J7RK |  |
0.402 | ||
| ENC000107 |  |
0.438 | D06KYN |  |
0.389 | ||
| ENC000127 |  |
0.426 | D02FCQ |  |
0.387 | ||
| ENC002095 |  |
0.418 | D04XEG |  |
0.375 | ||
| ENC000325 |  |
0.408 | D0BA6T |  |
0.375 | ||
| ENC005039 |  |
0.404 | D0P7JZ |  |
0.360 | ||
| ENC000035 |  |
0.394 | D00KRE |  |
0.348 | ||